Molecule Details

WIL-LEE-364b6ea8-27 View Submission
O=C(O)C(=O)NC(=O)S(=O)(=O)O
Molecular Properties
SMILES:
O=C(O)C(=O)NC(=O)S(=O)(=O)O
MW: 197.124
Fraction sp3: 0.0
HBA: 5
HBD: 3
Rotatable Bonds: 0
TPSA: 137.84
cLogP: -1.805
Covalent Warhead: ✗
Covalent Fragment: ✗

alpha_dicarbonyl

diketo group

Sulfonic acid

thioester

Thiocarboxylic acids and their derivatives

α-Diketones

Filter41_12_dicarbonyl

Filter42_12_dicarbonyl_tautomer

Filter81_Thiocarbamate

1,2-dicarbonyl not in ring

S/PO3 groups

Sulfonic acid

Long aliphatic chain

Oxalyl

reactive_carbonyls

sulphates

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O

WIL-LEE-364b6ea8-25
0.303

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C=C(NC(=O)[C@@H](N)C(C)C)C(=O)N/C(=C/C)C(=O)O

HAI-UNI-1b662ac3-1
0.188

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COCCC(=O)CCNS(C)(=O)=O

WIL-LEE-364b6ea8-20
0.182

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CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1

WIL-LEE-364b6ea8-16
0.161

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CC(=O)NC(=O)S(=O)(=O)CC(=O)CCOC1=CCC=CC1

WIL-LEE-364b6ea8-33
0.159

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CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-23561bf6-1
0.157

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CCNCC(O)S(N)(=O)=O

MAK-UNK-53da93bf-1
0.154

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NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-1
0.153

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.151

View
C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.149

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O=S(=O)(O)Cn1ccn(CS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-63
0.146

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.146

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.146

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.146

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C=CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-6
0.145

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O=C(NC(=O)S(=O)(=O)C(=O)/C=C/C=C/O)C(=O)S(=O)(=O)CC1=CCCC=C1

WIL-LEE-364b6ea8-2
0.145

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N#CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-30
0.143

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O=C(CCCC(=O)C(=O)OO)CC(=O)C(=O)C(=O)O

WIL-LEE-364b6ea8-35
0.143

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)O

AAR-POS-d2a4d1df-42
0.143

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O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-1
0.143

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)O

MAT-POS-59e2c5d7-1
0.143

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C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O

CLI-SEL-e6be0654-1
0.141

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.141

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.141

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.141

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O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.140

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.138

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COC(=O)c1cccc(NS(C)(=O)=O)c1

AAR-POS-0daf6b7e-31
0.137

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COC(=O)c1cccc(NS(C)(=O)=O)c1

MAK-UNK-6435e6c2-7
0.137

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.137

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.137

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Cc1cc(Cl)cc(-c2ccc(S(=O)(=O)O)cc2)c1

JON-UIO-82a15e73-8
0.137

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CNC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-bf9c9ac8-4
0.137

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O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1

WIL-LEE-364b6ea8-32
0.137

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COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

ANT-LOU-17aa1493-2
0.136

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.136

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Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)CCc3ccccc3)n2n1

MAT-POS-ea426761-3
0.136

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.136

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.136

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COC1=C(C2=CCC(OS(=O)(=O)C(=O)NC(C)=O)=C2)C=CC1

WIL-LEE-364b6ea8-15
0.134

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C=CC(=O)N1CCN(S(=O)(=O)CC)CC1

AHN-SAT-02ef6d10-7
0.133

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.133

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.133

View
O=C(O)CNS(=O)(=O)c1c[nH]c(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-19
0.132

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O=C(NS(=O)(=O)c1nc(C(=O)O)n2ccccc12)c1cncnc1

MAR-TRE-a9136c7b-41
0.132

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CNC(=O)NS(=O)(=O)N1CCN(C(=O)CCl)CC1

SWA-SYN-6423ea73-5
0.132

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CNC(=O)NS(=O)(=O)N1CCN(C(=O)CCl)CC1

SWA-SYN-d2e6fa14-5
0.132

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.132

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.132

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O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1

MAR-UCB-195bc32d-36
0.132

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O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)s1)c1cncnc1

MAR-TRE-a9136c7b-75
0.131

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.130

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.130

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O=C(NS(=O)(=O)c1cccc2c1CCCN2)c1cncnc1

MAR-TRE-92684b97-42
0.130

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.130

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.130

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O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90
0.130

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.130

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.130

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.130

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.129

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-4f781e27-50
0.129

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.129

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CS(=O)(=O)NCC(c1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-3
0.129

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.128

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.128

View
CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.128

View
Cc1ccnc(C)c1NC(=O)C1CC2CC2C1

MAT-POS-590ac91e-20
0.127

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.127

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.127

View
O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.127

View
O=C(Nc1ccccc1)NS(=O)(=O)c1c(F)cccc1F

WAR-XCH-79d12f6e-3
0.127

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O=S(=O)(O)CC(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-22
0.127

View
C#CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-4
0.127

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.127

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.127

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.127

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Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-46
0.127

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O=C(NS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cncnc1

MAR-TRE-66ac689e-32
0.127

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)C1=CC[SH]=C1

SAD-SAT-3a925b8b-8
0.127

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)cc(C(=O)O)c1C

MAR-TRE-9d18ae8c-63
0.127

View
O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)cc(S(=O)(=O)O)c1

MAR-TRE-aca67d11-2
0.127

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Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-82
0.127

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.127

View
O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.127

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.127

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC

KEI-TRE-d5e2018a-87
0.125

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.125

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.125

View
CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.125

View
O=C(Nc1cc(O)c(O)c(O)c1)C(=O)Nc1cc(O)c(O)c(O)c1

ANT-LOU-17aa1493-1
0.125

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CC(NS(=O)(=O)c1ccc(C(=O)NC(=O)c2cncnc2)cc1)C(=O)O

MAR-TRE-66ac689e-15
0.125

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.125

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O=S(=O)(O)CCCn1ccn(CCCS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-36
0.125

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.125

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.125

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.125

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.125

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CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.125

View
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.123

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Wed, 25 Mar 2020 11:04:13 +0000