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PUBCHEM-ZINC03077752

 MMsINC code: MMs02990503
Type: Neutral
Formula: C14H12ClN3O4S
SMILES:   Cl\C(=N/NS(=O)(=O)c1ccc(cc1)C)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12ClN3O4S/c1-10-2-8-13(9-3-10)23(21,22)17-16-14(15)11-4-6-12(7-5-11)18(19)20/h2-9,17H,1H3/b16-14-

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Potential Energy
Epot(MMFF94)=110.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.786 g/mol  logS: -5.89683  SlogP: 2.78212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802083  Sterimol/B1: 2.31688  Sterimol/B2: 2.5845  Sterimol/B3: 5.04162
  Sterimol/B4: 8.00164  Sterimol/L: 15.4527 
 
 Surface and Volume Properties
  Accessible surface: 557.292  Positive charged surface: 211.772  Negative charged surface: 345.519  Volume: 289.125
  Hydrophobic surface: 331.153  Hydrophilic surface: 226.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.