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NCID-ZINC01861837

 MMsINC code: MMs02373947
Type: Neutral
Formula: C12H8S3
SMILES:   s1c(ccc1-c1sccc1)-c1ccsc1
InChI:   InChI=1/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -5.10529  SlogP: 5.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.99772e-07  Sterimol/B1: 2.18392  Sterimol/B2: 2.19191  Sterimol/B3: 2.71639
  Sterimol/B4: 5.04972  Sterimol/L: 15.1873 
 
 Surface and Volume Properties
  Accessible surface: 437.252  Positive charged surface: 152.262  Negative charged surface: 284.99  Volume: 219.75
  Hydrophobic surface: 437.252  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.