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PUBCHEM-ZINC04701310

 MMsINC code: MMs03160348
Type: Neutral
Formula: C20H17ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C20H17ClN2O4S/c21-19-12-11-18(13-20(19)23(24)25)28(26,27)22(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2

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Potential Energy
Epot(MMFF94)=78.1881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.885 g/mol  logS: -6.35876  SlogP: 5.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122298  Sterimol/B1: 2.20029  Sterimol/B2: 3.17564  Sterimol/B3: 5.03362
  Sterimol/B4: 7.89838  Sterimol/L: 16.1794 
 
 Surface and Volume Properties
  Accessible surface: 582.64  Positive charged surface: 245.299  Negative charged surface: 337.341  Volume: 360.25
  Hydrophobic surface: 464.457  Hydrophilic surface: 118.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.