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NCID-ZINC00480815

 MMsINC code: MMs02217174
Type: Neutral
Formula: C12H8S3
SMILES:   s1c(ccc1-c1ccsc1)-c1ccsc1
InChI:   InChI=1/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4612 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: 1.06216e-06  Sterimol/B1: 2.1859  Sterimol/B2: 2.18854  Sterimol/B3: 2.3947
  Sterimol/B4: 5.2323  Sterimol/L: 14.8551 
 
 Surface and Volume Properties
  Accessible surface: 434.522  Positive charged surface: 135.152  Negative charged surface: 299.37  Volume: 218.25
  Hydrophobic surface: 434.522  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.