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KEYORGANICS-ZINC00140335

 MMsINC code: MMs02092569
Type: Neutral
Formula: C13H7ClN2O2S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])C#N)cc1
InChI:   InChI=1/C13H7ClN2O2S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-15)7-12(13)16(17)18/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.73 g/mol  logS: -6.10559  SlogP: 4.27108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100543  Sterimol/B1: 2.48926  Sterimol/B2: 4.5602  Sterimol/B3: 4.83944
  Sterimol/B4: 5.61579  Sterimol/L: 14.3242 
 
 Surface and Volume Properties
  Accessible surface: 477.645  Positive charged surface: 168.44  Negative charged surface: 309.205  Volume: 240.625
  Hydrophobic surface: 301.767  Hydrophilic surface: 175.878
 
 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.