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NCID-ZINC01555980

 MMsINC code: MMs02219568
Type: Neutral
Formula: C7H4ClNOS
SMILES:   Clc1c2ccsc2[n+]([O-])cc1
InChI:   InChI=1/C7H4ClNOS/c8-6-1-3-9(10)7-5(6)2-4-11-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.634 g/mol  logS: -3.45925  SlogP: 2.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.2964e-07  Sterimol/B1: 2.18379  Sterimol/B2: 2.18621  Sterimol/B3: 4.18471
  Sterimol/B4: 5.42857  Sterimol/L: 9.82747 
 
 Surface and Volume Properties
  Accessible surface: 325.963  Positive charged surface: 84.5235  Negative charged surface: 235.625  Volume: 149
  Hydrophobic surface: 286.941  Hydrophilic surface: 39.022
 
 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.