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NCID-ZINC01565622

 MMsINC code: MMs02227137
Type: Neutral
Formula: C13H12ClNOS2
SMILES:   Clc1cc(NC(SCc2occc2)=S)ccc1C
InChI:   InChI=1/C13H12ClNOS2/c1-9-4-5-10(7-12(9)14)15-13(17)18-8-11-3-2-6-16-11/h2-7H,8H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=75.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.83 g/mol  logS: -6.284  SlogP: 5.13802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248471  Sterimol/B1: 3.01764  Sterimol/B2: 3.06673  Sterimol/B3: 3.06947
  Sterimol/B4: 5.01923  Sterimol/L: 16.8508 
 
 Surface and Volume Properties
  Accessible surface: 517.096  Positive charged surface: 223.905  Negative charged surface: 293.191  Volume: 261
  Hydrophobic surface: 398.879  Hydrophilic surface: 118.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.