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PUBCHEM-ZINC06234144

 MMsINC code: MMs03627672
Type: Neutral
Formula: C15H15ClN2O4S
SMILES:   Clc1cc(CNS(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H15ClN2O4S/c1-11-6-7-14(16)8-13(11)9-17-23(21,22)10-12-4-2-3-5-15(12)18(19)20/h2-8,17H,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=66.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.814 g/mol  logS: -4.93324  SlogP: 3.70902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485572  Sterimol/B1: 2.11265  Sterimol/B2: 3.05898  Sterimol/B3: 4.91401
  Sterimol/B4: 6.61686  Sterimol/L: 16.6433 
 
 Surface and Volume Properties
  Accessible surface: 560.993  Positive charged surface: 235.917  Negative charged surface: 325.076  Volume: 296.75
  Hydrophobic surface: 426.899  Hydrophilic surface: 134.094
 
 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.