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NCID-ZINC01615418

MMsINC code: MMs02265086

Type: Neutral
Formula: C8H6ClNOS
SMILES:   Clc1cc2nc(SC)oc2cc1
InChI:   InChI=1/C8H6ClNOS/c1-12-8-10-6-4-5(9)2-3-7(6)11-8/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.661 g/mol  logS: -4.37232  SlogP: 3.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110339  Sterimol/B1: 2.37495  Sterimol/B2: 2.37516  Sterimol/B3: 3.7149
  Sterimol/B4: 3.98716  Sterimol/L: 13.2741 
 
 Surface and Volume Properties
  Accessible surface: 371.288  Positive charged surface: 155.112  Negative charged surface: 216.177  Volume: 168.25
  Hydrophobic surface: 279.67  Hydrophilic surface: 91.618
 
 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.