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CHEMDIV-ZINC00195154

 MMsINC code: MMs00837831
Type: Neutral
Formula: C9H4ClNS
SMILES:   Clc1c2c(sc1C#N)cccc2
InChI:   InChI=1/C9H4ClNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.657 g/mol  logS: -4.12345  SlogP: 3.42638  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49949e-07  Sterimol/B1: 2.18349  Sterimol/B2: 2.18651  Sterimol/B3: 3.43797
  Sterimol/B4: 4.95492  Sterimol/L: 11.838 
 
 Surface and Volume Properties
  Accessible surface: 357.801  Positive charged surface: 125.371  Negative charged surface: 226.895  Volume: 164.5
  Hydrophobic surface: 281.105  Hydrophilic surface: 76.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.