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PUBCHEM-ZINC05515756

 MMsINC code: MMs03294784
Type: Neutral
Formula: C26H19NS2
SMILES:   s1c2c(nc1SC(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C26H19NS2/c1-4-12-20(13-5-1)26(21-14-6-2-7-15-21,22-16-8-3-9-17-22)29-25-27-23-18-10-11-19-24(23)28-25/h1-19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.577 g/mol  logS: -8.99683  SlogP: 7.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247598  Sterimol/B1: 2.4252  Sterimol/B2: 3.53435  Sterimol/B3: 6.0126
  Sterimol/B4: 9.23925  Sterimol/L: 16.4328 
 
 Surface and Volume Properties
  Accessible surface: 626  Positive charged surface: 339.921  Negative charged surface: 286.079  Volume: 389.375
  Hydrophobic surface: 580.256  Hydrophilic surface: 45.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.