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CHEMBRIDGE-ZINC04746589

 MMsINC code: MMs00782796
Type: Neutral
Formula: C13H7ClN2O2S
SMILES:   Clc1sc(cc1)\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H7ClN2O2S/c14-13-6-5-12(19-13)7-10(8-15)9-1-3-11(4-2-9)16(17)18/h1-7H/b10-7-

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Potential Energy
Epot(MMFF94)=108.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.73 g/mol  logS: -5.66157  SlogP: 4.37388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151166  Sterimol/B1: 2.3953  Sterimol/B2: 4.74587  Sterimol/B3: 5.50047
  Sterimol/B4: 7.12956  Sterimol/L: 12.3334 
 
 Surface and Volume Properties
  Accessible surface: 475.954  Positive charged surface: 169.442  Negative charged surface: 306.512  Volume: 244.625
  Hydrophobic surface: 315.509  Hydrophilic surface: 160.445
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.