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PUBCHEM-ZINC00399116

 MMsINC code: MMs02675035
Type: Neutral
Formula: C8H7ClNS+
SMILES:   Clc1sc2c([n+]1C)cccc2
InChI:   InChI=1/C8H7ClNS/c1-10-6-4-2-3-5-7(6)11-8(10)9/h2-5H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.67 g/mol  logS: -3.27564  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179914  Sterimol/B1: 2.18354  Sterimol/B2: 2.51292  Sterimol/B3: 2.6992
  Sterimol/B4: 5.64258  Sterimol/L: 10.8327 
 
 Surface and Volume Properties
  Accessible surface: 342.718  Positive charged surface: 163.922  Negative charged surface: 178.797  Volume: 161.25
  Hydrophobic surface: 307.316  Hydrophilic surface: 35.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.