Molecule Details

WIL-LEE-364b6ea8-26 View Submission
O=C(C#CO)NSCC(=O)C(=O)/C=C/C(=O)C(=O)C1=CC=COC1
Molecular Properties
SMILES:
O=C(C#CO)NSCC(=O)C(=O)/C=C/C(=O)C(=O)C1=CC=COC1
MW: 349.32
Fraction sp3: 0.13
HBA: 8
HBD: 2
Rotatable Bonds: 8
TPSA: 126.84
cLogP: -0.612900000000001
Covalent Warhead: ✗
Covalent Fragment: ✗

activated_acetylene

alpha_dicarbonyl

bis_keto_olefin

thio_hydroxamate

diketo group

Sulphur-nitrogen single bond

triple bond

Activated double bonds (2)

Singel acyclic N-S bonds

α-Diketones

Ketones

1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues

Filter41_12_dicarbonyl

Filter43_michael_acceptor_sp1

Filter44_michael_acceptor2

Filter60_Acyclic_N-S

acyclic N-S

1,2-dicarbonyl not in ring

Ketone

Long aliphatic chain

Hetero_hetero

vinyl michael acceptor1

Oxalyl

imine_one_A(321)

Sulphur_Nitrogen_single_bond

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.175

View
CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-37
0.175

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NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1

JAR-IMP-dd656357-9
0.170

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.168

View
CNC(=O)/C=C/CCS(=O)(=O)C(=O)C1=COC=CC1

WIL-LEE-364b6ea8-31
0.168

View
Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.168

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O=C(N[C@@H](CCC(F)F)CN1N=CC(O)C1=O)C1=CC=CSC1

JAR-IMP-dd656357-7
0.167

View
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.167

View
CC(=O)C(=O)C(=O)NC1=C(C(=O)C(=O)C(=O)CC2=COC=CC2)OCO1

WIL-LEE-364b6ea8-1
0.165

View
O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.163

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.162

View
C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1

DAV-IMP-59dd6621-6
0.161

View
CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-51
0.160

View
O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.160

View
NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.160

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C=CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1

DAV-IMP-59dd6621-17
0.158

View
O=C(NCc1ccc(C#Cc2cccc(CCO)c2)cc1)N1CCOCC1

PAT-GYR-de8eec61-6
0.157

View
O=C(CC1CCCCC1)Nc1c(Cl)ncn2nccc12

SID-ELM-8b394441-22
0.157

View
CC(=O)N1CCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2c(C)cccc2C)CC1

KUS-THE-322b9b63-15
0.157

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.155

View
O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.155

View
CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.155

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2[N+](=O)O)c1

KAT-FAI-78913094-1
0.155

View
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.154

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.154

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.154

View
C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.154

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.154

View
O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.153

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.153

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Nc1nc(CC2=CNC3NC=CC=C23)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O

MIH-UNI-3396182e-6
0.153

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CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-2
0.152

View
Cc1cccc(C#Cc2ccc(CNC(=O)N3CCOCC3)cc2)c1

PAT-GYR-de8eec61-5
0.152

View
CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.152

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.152

View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-036ae2e9-12
0.151

View
CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-18
0.151

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.151

View
O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1

YOI-UNK-a3b34759-2
0.150

View
O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1

YOI-UNK-54141b3d-2
0.150

View
CS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cc(Cl)ccc3CNS(=O)(=O)CC3(C#N)CC3)c2c1

ALP-POS-6479a3a9-4
0.150

View
CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.149

View
N#CC1(CS(=O)(=O)NC2Cc3cnccc3NC2=O)CC1

NEE-PAC-882c416c-1
0.149

View
O=CCS/C=C/NC(=O)C(=O)OC1=CC(C=O)=COC1

WIL-LEE-364b6ea8-30
0.149

View
CC(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21

SIM-DEM-5935bd74-6
0.149

View
O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-f8a636e2-1
0.148

View
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.148

View
O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.147

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.147

View
CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1

MAR-TRE-67513f76-42
0.147

View
CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-11
0.147

View
CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.147

View
O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.147

View
O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CC=C(Cl)C1

JAR-IMP-dd656357-6
0.147

View
CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.146

View
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.146

View
CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.146

View
O=C(O)CN1C(=O)CN(C(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-49
0.146

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N[C@@H](C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1)C1CCOCC1

MAR-TRE-4b834d9a-92
0.145

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N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28
0.145

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-9
0.145

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-7889e8da-6
0.145

View
O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.144

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C

JAG-UCB-a3ef7265-4
0.144

View
CC(=O)c1cc(C(=O)Nc2cncc(Br)c2O)n(C)c1

MAR-TRE-67513f76-7
0.144

View
CN(C)C/C=C/C(=O)Nc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-1
0.144

View
C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.144

View
Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.144

View
OC1CC2C=CC=C(C(CC3C=COC=C3)C3=CC4CNCC4C(Cl)=C3)C2CC1O

DAV-FNM-ae35b571-2
0.144

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

EDJ-MED-378a25ea-10
0.144

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(C(=O)NC5COC5)ccc34)C2)CC1

EDJ-MED-378a25ea-31
0.144

View
COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.143

View
C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.143

View
COc1ccc(NC(=O)C2CC3CC2CN3C(=O)CCl)cn1

MAK-UNK-90d0606b-10
0.143

View
CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-6
0.143

View
C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.143

View
Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.143

View
CCn1nccc1C1C(CNC(=O)c2cncnc2)OCC(=O)N1C

MAR-TRE-be9ff7d2-96
0.143

View
N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

ALP-POS-c56c1477-1
0.143

View
N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

BRU-THA-4b053743-1
0.143

View
C=CC(=O)N1CCN(CC)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21

DAV-IMP-59dd6621-24
0.143

View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1

EDJ-MED-487c5e9f-12
0.142

View
N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-bb8a3193-7
0.142

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

MAK-UNK-c44f4be0-6
0.142

View
O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.142

View
O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.142

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.141

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.141

View
CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.141

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.141

View
N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.141

View
CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1

BEN-DND-6de5dfa0-23
0.141

View
COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N

MAR-TRE-6c5ef77a-28
0.140

View
O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.140

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.140

View
O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-15
0.140

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.140

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.140

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.140

View
N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.140

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Discussion:

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