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ENAMINE-ZINC05256906

 MMsINC code: MMs01602406
Type: Neutral
Formula: C20H15NO2S3
SMILES:   S(=O)(=O)(\N=C(/SC(=S)c1ccccc1)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H15NO2S3/c22-26(23,18-14-8-3-9-15-18)21-19(16-10-4-1-5-11-16)25-20(24)17-12-6-2-7-13-17/h1-15H/b21-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -8.28784  SlogP: 4.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114939  Sterimol/B1: 2.19412  Sterimol/B2: 3.50719  Sterimol/B3: 3.8351
  Sterimol/B4: 11.6973  Sterimol/L: 14.7988 
 
 Surface and Volume Properties
  Accessible surface: 621.765  Positive charged surface: 296.751  Negative charged surface: 325.014  Volume: 351.625
  Hydrophobic surface: 526.463  Hydrophilic surface: 95.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.