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PUBCHEM-ZINC02029118

 MMsINC code: MMs02858384
Type: Neutral
Formula: C13H10ClN3O4S
SMILES:   Clc1ccc(cc1NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C13H10ClN3O4S/c1-8-2-4-10(14)11(6-8)15-22-13-5-3-9(16(18)19)7-12(13)17(20)21/h2-7,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.759 g/mol  logS: -6.7161  SlogP: 4.58402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638693  Sterimol/B1: 2.46905  Sterimol/B2: 3.0329  Sterimol/B3: 4.47314
  Sterimol/B4: 6.14345  Sterimol/L: 15.9211 
 
 Surface and Volume Properties
  Accessible surface: 524.575  Positive charged surface: 187.562  Negative charged surface: 337.013  Volume: 273.125
  Hydrophobic surface: 366.542  Hydrophilic surface: 158.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.