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NCID-ZINC01595586

 MMsINC code: MMs02249862
Type: Neutral
Formula: C20H14S2
SMILES:   S(Sc1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H14S2/c1-3-11-17-15(7-1)9-5-13-19(17)21-22-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.464 g/mol  logS: -9.0897  SlogP: 6.7924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935274  Sterimol/B1: 3.20776  Sterimol/B2: 3.8944  Sterimol/B3: 4.57
  Sterimol/B4: 4.96222  Sterimol/L: 16.3184 
 
 Surface and Volume Properties
  Accessible surface: 536.594  Positive charged surface: 239.815  Negative charged surface: 278.167  Volume: 305.875
  Hydrophobic surface: 536.594  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.