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ASINEX-ZINC00805379

 MMsINC code: MMs00172335
Type: Neutral
Formula: C15H15ClN2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H15ClN2O4S/c1-9-6-10(2)15(11(3)7-9)23(21,22)17-14-8-12(18(19)20)4-5-13(14)16/h4-8,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.814 g/mol  logS: -5.3661  SlogP: 3.97426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269386  Sterimol/B1: 2.46561  Sterimol/B2: 3.40552  Sterimol/B3: 5.61045
  Sterimol/B4: 7.00408  Sterimol/L: 13.0373 
 
 Surface and Volume Properties
  Accessible surface: 511.242  Positive charged surface: 223.301  Negative charged surface: 287.941  Volume: 295.25
  Hydrophobic surface: 380.047  Hydrophilic surface: 131.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.