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PUBCHEM-ZINC00994063

 MMsINC code: MMs02751906
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2C3CC(C2)CC3)cc1
InChI:   InChI=1/C17H19N3O3S2/c21-16(15-10-11-1-2-12(15)9-11)19-13-3-5-14(6-4-13)25(22,23)20-17-18-7-8-24-17/h3-8,11-12,15H,1-2,9-10H2,(H,18,20)(H,19,21)/t11-,12+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=65.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -4.98788  SlogP: 3.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532919  Sterimol/B1: 3.13958  Sterimol/B2: 3.86158  Sterimol/B3: 4.33375
  Sterimol/B4: 6.24607  Sterimol/L: 17.4624 
 
 Surface and Volume Properties
  Accessible surface: 585.938  Positive charged surface: 359.112  Negative charged surface: 226.825  Volume: 325.625
  Hydrophobic surface: 445.099  Hydrophilic surface: 140.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.