Molecular Properties | |
SMILES: | Cc1ccncc1Nc1cc(-c2ccccc2CCS(N)(=O)=O)cc(N)n1 |
MW: | 383.477 |
Fraction sp3: | 0.16 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 123.99 |
cLogP: | 2.60882 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
MIH-UNI-3396182e-2
0.524
MIH-UNI-3396182e-4
0.494
MIH-UNI-3396182e-12
0.458
MIH-UNI-3396182e-1
0.386
SIM-DEM-f31d0e65-1
0.327
ANN-UNI-98d2bf15-1
0.326
JOH-UNI-abfda500-6
0.326
THO-SYG-cc9e9a11-2
0.320
PET-SGC-83d43576-1
0.314
BEN-DND-93268d01-7
0.299
GAB-REV-70cc3ca5-20
0.295
MAK-UNK-372b0df5-3
0.292
WAR-XCH-bdd24732-23
0.291
EDJ-MED-e58735b6-3
0.290
SAM-UNK-2684b532-8
0.286
IND-SYN-2c708b29-2
0.284
RAL-THA-6b94ceba-15
0.282
BEN-DND-93268d01-4
0.278
JAN-GHE-83b26c96-12
0.278
ALE-HEI-f28a35b5-13
0.278
JAN-GHE-83b26c96-10
0.277
WIL-MOD-03b86a88-6
0.276
JAN-GHE-83b26c96-17
0.276
PET-SGC-d0fd10df-1
0.275
CHR-SOS-1f323c23-11
0.275
TRY-UNI-714a760b-4
0.275
ALE-HEI-f28a35b5-1
0.275
MAT-POS-f42f3716-2
0.274
JAN-GHE-83b26c96-21
0.274
LON-WEI-af038623-7
0.274
NAU-LAT-0543f7f2-6
0.274
DAR-DIA-2964957d-2
0.273
ASH-SAT-43770c7d-9
0.273
RAL-THA-6b94ceba-13
0.272
THO-SYG-cc9e9a11-1
0.272
ALE-HEI-f28a35b5-17
0.272
SCO-VAN-260d9628-1
0.272
TRY-UNI-714a760b-5
0.272
AAR-POS-d2a4d1df-3
0.272
MAK-UNK-6435e6c2-8
0.272
MAT-POS-590ac91e-17
0.271
CHR-SOS-1f323c23-8
0.270
JAN-GHE-83b26c96-9
0.270
EDG-MED-0da5ad92-5
0.270
ALP-POS-f13221e1-4
0.270
SAM-UNK-2684b532-9
0.269
ALP-POS-95b75b4d-2
0.268
TRY-UNI-714a760b-6
0.268
CHR-SOS-1f323c23-5
0.268
MAK-UNK-372b0df5-1
0.267
NAU-LAT-0543f7f2-5
0.266
AHN-SAT-202241f6-1
0.266
TRY-UNI-714a760b-17
0.266
GAB-REV-70cc3ca5-3
0.265
EDJ-MED-e58735b6-4
0.264
NAU-LAT-0543f7f2-7
0.264
CHR-SOS-1f323c23-2
0.263
ABI-SAT-4d06482b-1
0.263
DRE-WAB-eb790b7a-1
0.262
PED-UNI-5b7f1100-1
0.262
MAT-POS-1e5f28a7-1
0.262
DAN-RED-da448e80-1
0.262
PED-UNI-8d53fd73-1
0.262
PED-UNI-292b67d6-1
0.262
ANU-UNK-2781581f-1
0.262
RED-SAT-26a928c9-1
0.262
NAU-LAT-0543f7f2-8
0.261
BEN-DND-93268d01-3
0.260
BEN-DND-22e6b372-3
0.260
VLA-UCB-00f2c2b3-2
0.260
THO-SYG-cc9e9a11-4
0.259
CHR-SOS-363cfb78-6
0.259
TRY-UNI-714a760b-12
0.258
JAG-UCB-cedd89ab-8
0.258
ALE-HEI-f28a35b5-11
0.258
JAN-GHE-83b26c96-23
0.257
ANN-UNI-98d2bf15-2
0.257
JAN-GHE-83b26c96-8
0.257
SAM-UNK-2684b532-1
0.257
MAK-UNK-f203cb68-19
0.257
MAK-UNK-f203cb68-4
0.257
PET-SGC-276eba5a-1
0.256
EDG-MED-0da5ad92-6
0.255
BEN-DND-93268d01-5
0.255
BEN-DND-93268d01-14
0.255
BEN-DND-93268d01-13
0.255
JAN-GHE-83b26c96-13
0.255
EDJ-MED-e58735b6-2
0.255
JAN-GHE-83b26c96-20
0.255
BAR-COM-0f94fc3d-19
0.255
BEN-DND-93268d01-6
0.255
BEN-DND-22e6b372-2
0.255
MIH-UNI-3396182e-10
0.255
EDG-MED-0da5ad92-11
0.255
TRY-UNI-714a760b-20
0.255
WIL-MOD-03b86a88-5
0.255
MIH-UNI-3396182e-7
0.255
MAT-POS-f42f3716-4
0.254
MAK-UNK-6ca90168-26
0.253
BEN-DND-22e6b372-4
0.253