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NCID-ZINC01861832

 MMsINC code: MMs02373944
Type: Neutral
Formula: C12H8S3
SMILES:   s1ccc(c1-c1sccc1)-c1sccc1
InChI:   InChI=1/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8143 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: 0.0630159  Sterimol/B1: 2.36149  Sterimol/B2: 2.56929  Sterimol/B3: 4.03082
  Sterimol/B4: 8.27546  Sterimol/L: 11.0126 
 
 Surface and Volume Properties
  Accessible surface: 420.553  Positive charged surface: 170.39  Negative charged surface: 250.162  Volume: 218.375
  Hydrophobic surface: 420.553  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.