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MAYBRIDGE-ZINC02161253

 MMsINC code: MMs02159298
Type: Neutral
Formula: C13H9ClN2O4S
SMILES:   Clc1ccc(Sc2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C13H9ClN2O4S/c1-8-6-10(15(17)18)7-12(16(19)20)13(8)21-11-4-2-9(14)3-5-11/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.744 g/mol  logS: -6.70536  SlogP: 4.61602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191149  Sterimol/B1: 2.24583  Sterimol/B2: 3.32243  Sterimol/B3: 5.41319
  Sterimol/B4: 7.86349  Sterimol/L: 13.892 
 
 Surface and Volume Properties
  Accessible surface: 489.403  Positive charged surface: 155.004  Negative charged surface: 334.399  Volume: 258.5
  Hydrophobic surface: 319.993  Hydrophilic surface: 169.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.