Molecule Details

MAR-UCB-195bc32d-36 View Submission
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
Molecular Properties
SMILES:
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
MW: 287.98
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 108.74
cLogP: 1.33
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4511232574
MolPort: MolPort-001-761-070

gte_2_sulfonic_acid

Sulfonic acid

S/PO3 groups

Sulfonic acid

sulphates

CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-4
0.286

View
CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-2
0.273

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

JON-UIO-82a15e73-8
0.271

View
NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.270

View
COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.263

View
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-46
0.250

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.246

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.246

View
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.235

View
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-2
0.234

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

LIZ-THE-d3ff4653-1
0.234

View
CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.222

View
NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-4
0.217

View
NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.216

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.216

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.214

View
O=C(NS(=O)(=O)c1ccnc(C(=O)O)c1)c1cncnc1

MAR-TRE-be9ff7d2-23
0.213

View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.211

View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.211

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

MAR-TRE-8190bb11-37
0.210

View
C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.209

View
COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.208

View
CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-56
0.208

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.207

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

MAT-POS-7dfc56d9-1
0.205

View
O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

CLI-UNI-032f7715-4
0.204

View
NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-5
0.204

View
CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1

PET-SGC-85e821e4-1
0.203

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.200

View
O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1

MAR-UCB-195bc32d-40
0.200

View
CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.200

View
NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-5
0.200

View
CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

MIH-UNI-6b9ca91a-9
0.197

View
NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.197

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

MAR-TRE-4f781e27-87
0.197

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

MAR-TRE-8190bb11-32
0.197

View
CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-25
0.196

View
NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.196

View
O=S(=O)(Nc1nsc2ccccc12)c1ccc2ccccc2c1

JAR-KUA-672ec752-6
0.194

View
CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3n2)CC1

JAN-GHE-1d98ec1c-5
0.194

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

MAR-TRE-66ac689e-32
0.194

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

MAR-TRE-aca67d11-2
0.194

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.193

View
Cc1cc(C(=O)O)c(C)n1Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-6
0.192

View
NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.191

View
CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.191

View
O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.190

View
CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1

VIJ-CYC-1a381570-11
0.189

View
Cc1nc2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2s1

MAR-TRE-8190bb11-94
0.188

View
O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1

MAR-TRE-9d18ae8c-28
0.188

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.188

View
CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-5507155c-1
0.188

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

SAD-SAT-65574d3f-4
0.188

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

MAR-TRE-6a44bbf2-48
0.188

View
O=S(=O)(F)c1ccc(S(=O)(=O)N2CCCCC2)cc1

SAD-SAT-2fd372d1-6
0.188

View
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.188

View
CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-f650c5f2-1
0.188

View
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

MAR-TRE-6a44bbf2-46
0.188

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

AAR-POS-0daf6b7e-45
0.188

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-7c9d1431-8
0.186

View
CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.186

View
NC(=O)C(O)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-6
0.186

View
CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.186

View
NNC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-3
0.186

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAR-TRE-6a44bbf2-26
0.186

View
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.186

View
NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.186

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

SAD-SAT-2fd372d1-8
0.185

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

SAD-SAT-1f400d17-7
0.185

View
CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1

TAM-UNI-d1c3dd9f-22
0.185

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-36
0.185

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

DRR-IMP-dff87f5e-8
0.183

View
CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.183

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.183

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.183

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.183

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.183

View
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.183

View
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.183

View
COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.182

View
COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1

ANT-OPE-7824651a-1
0.182

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.182

View
CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1

EDJ-MED-32ea7ca7-1
0.182

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-6435e6c2-5
0.182

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

MAT-POS-b5746674-55
0.182

View
CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.182

View
CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.182

View
NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1

DAR-DIA-fb20be43-12
0.181

View
NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.181

View
COc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-92684b97-1
0.181

View
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.180

View
O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.180

View
NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-6
0.180

View
N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.180

View
O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.179

View
CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.179

View
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-6a44bbf2-22
0.179

View
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)[nH]c3c2)CC1

JAN-GHE-1d98ec1c-3
0.179

View
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAK-UNK-7c9d1431-26
0.179

View
O=C(CCl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21

AHN-SAT-de2502ba-11
0.179

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000