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ASINEX-ZINC04973909

 MMsINC code: MMs00419267
Type: Neutral
Formula: C15H15ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2c(cc(cc2C)C)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H15ClN2O4S/c1-9-6-10(2)15(11(3)7-9)17-23(21,22)12-4-5-13(16)14(8-12)18(19)20/h4-8,17H,1-3H3

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Potential Energy
Epot(MMFF94)=77.9895 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: 0.289985  Sterimol/B1: 3.12039  Sterimol/B2: 4.38898  Sterimol/B3: 4.76833
  Sterimol/B4: 7.42213  Sterimol/L: 13.1545 
 
 Surface and Volume Properties
  Accessible surface: 517.535  Positive charged surface: 230.243  Negative charged surface: 287.292  Volume: 297.375
  Hydrophobic surface: 385.755  Hydrophilic surface: 131.78
 
 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.