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PUBCHEM-ZINC00399995

 MMsINC code: MMs02675351
Type: Neutral
Formula: C12H7IS
SMILES:   Ic1c2sc3c(c2ccc1)cccc3
InChI:   InChI=1/C12H7IS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.158 g/mol  logS: -5.72351  SlogP: 4.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.69607e-08  Sterimol/B1: 2.35565  Sterimol/B2: 2.36035  Sterimol/B3: 2.82512
  Sterimol/B4: 6.41145  Sterimol/L: 12.102 
 
 Surface and Volume Properties
  Accessible surface: 408.935  Positive charged surface: 145.496  Negative charged surface: 251.793  Volume: 211.5
  Hydrophobic surface: 408.935  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.