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NCID-ZINC01568890

 MMsINC code: MMs02229607
Type: Neutral
Formula: C14H12S4
SMILES:   S1Sc2c(SSc3c1cc(cc3)C)cc(cc2)C
InChI:   InChI=1/C14H12S4/c1-9-3-5-11-13(7-9)17-16-12-6-4-10(2)8-14(12)18-15-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.514 g/mol  logS: -8.58534  SlogP: 6.21564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161337  Sterimol/B1: 2.34716  Sterimol/B2: 3.59654  Sterimol/B3: 4.63172
  Sterimol/B4: 6.79326  Sterimol/L: 13.9379 
 
 Surface and Volume Properties
  Accessible surface: 490.45  Positive charged surface: 224.894  Negative charged surface: 265.557  Volume: 267.125
  Hydrophobic surface: 490.45  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.