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PUBCHEM-ZINC02982088

 MMsINC code: MMs02973664
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   S(=O)(=O)(NCCSCc1ccc(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H18N2O4S2/c1-13-6-8-14(9-7-13)12-23-11-10-17-24(21,22)16-5-3-2-4-15(16)18(19)20/h2-9,17H,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=63.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -5.24679  SlogP: 3.38132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733873  Sterimol/B1: 3.51524  Sterimol/B2: 4.02699  Sterimol/B3: 4.89198
  Sterimol/B4: 5.78935  Sterimol/L: 17.4965 
 
 Surface and Volume Properties
  Accessible surface: 610.661  Positive charged surface: 314.543  Negative charged surface: 296.118  Volume: 320.125
  Hydrophobic surface: 446.707  Hydrophilic surface: 163.954
 
 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.