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NCID-ZINC01573363

 MMsINC code: MMs02232826
Type: Neutral
Formula: C13H8S3
SMILES:   S1SC=C(c2cc3c(cc2)cccc3)C1=S
InChI:   InChI=1/C13H8S3/c14-13-12(8-15-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.405 g/mol  logS: -7.40359  SlogP: 4.9031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675009  Sterimol/B1: 3.27079  Sterimol/B2: 4.12858  Sterimol/B3: 4.23338
  Sterimol/B4: 4.56825  Sterimol/L: 13.5422 
 
 Surface and Volume Properties
  Accessible surface: 443.358  Positive charged surface: 146.045  Negative charged surface: 287.338  Volume: 229.625
  Hydrophobic surface: 379.011  Hydrophilic surface: 64.347
 
 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.