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PUBCHEM-ZINC02866129

 MMsINC code: MMs02946417
Type: Neutral
Formula: C19H11ClN2O2S2
SMILES:   Clc1ccc(Sc2sc(cc2)\C=C(\C#N)/c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C19H11ClN2O2S2/c20-15-4-6-17(7-5-15)25-19-9-8-18(26-19)11-14(12-21)13-2-1-3-16(10-13)22(23)24/h1-11H/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.199 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: 0.0883689  Sterimol/B1: 2.51926  Sterimol/B2: 5.32557  Sterimol/B3: 5.49808
  Sterimol/B4: 6.7598  Sterimol/L: 15.3818 
 
 Surface and Volume Properties
  Accessible surface: 619.479  Positive charged surface: 235.783  Negative charged surface: 383.696  Volume: 341.5
  Hydrophobic surface: 491.246  Hydrophilic surface: 128.233
 
 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.