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CHEMSTAR-ZINC03160899

 MMsINC code: MMs01084978
Type: Neutral
Formula: C14H12S2
SMILES:   S1Sc2cc(ccc2-c2c1cc(cc2)C)C
InChI:   InChI=1/C14H12S2/c1-9-3-5-11-12-6-4-10(2)8-14(12)16-15-13(11)7-9/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -7.06266  SlogP: 5.08324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0179713  Sterimol/B1: 2.76246  Sterimol/B2: 2.82585  Sterimol/B3: 3.4227
  Sterimol/B4: 5.21196  Sterimol/L: 13.9899 
 
 Surface and Volume Properties
  Accessible surface: 445.143  Positive charged surface: 207.273  Negative charged surface: 229.386  Volume: 234.75
  Hydrophobic surface: 445.143  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.