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PUBCHEM-ZINC02848564

 MMsINC code: MMs02937184
Type: Neutral
Formula: C19H11ClN2O2S2
SMILES:   Clc1ccc(Sc2sc(cc2)\C=C(\C#N)/c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H11ClN2O2S2/c20-15-3-7-17(8-4-15)25-19-10-9-18(26-19)11-14(12-21)13-1-5-16(6-2-13)22(23)24/h1-11H/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -8.50683  SlogP: 6.52508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718758  Sterimol/B1: 2.53337  Sterimol/B2: 5.02048  Sterimol/B3: 5.54537
  Sterimol/B4: 6.61726  Sterimol/L: 16.3792 
 
 Surface and Volume Properties
  Accessible surface: 620.999  Positive charged surface: 238.231  Negative charged surface: 382.768  Volume: 341.25
  Hydrophobic surface: 493.209  Hydrophilic surface: 127.79
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.