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NCID-ZINC01861847

 MMsINC code: MMs02373952
Type: Neutral
Formula: C12H8S3
SMILES:   s1ccc(c1-c1ccsc1)-c1sccc1
InChI:   InChI=1/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -5.13649  SlogP: 5.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103748  Sterimol/B1: 3.07628  Sterimol/B2: 3.3709  Sterimol/B3: 3.71875
  Sterimol/B4: 7.3431  Sterimol/L: 11.3161 
 
 Surface and Volume Properties
  Accessible surface: 420.314  Positive charged surface: 155.636  Negative charged surface: 264.678  Volume: 220.5
  Hydrophobic surface: 420.314  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.