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PUBCHEM-ZINC02979133

 MMsINC code: MMs02972294
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C14H14N2O4S2/c17-16(18)13-8-4-5-9-14(13)22(19,20)15-10-11-21-12-6-2-1-3-7-12/h1-9,15H,10-11H2

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Potential Energy
Epot(MMFF94)=57.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -4.82883  SlogP: 2.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788097  Sterimol/B1: 3.6648  Sterimol/B2: 4.09809  Sterimol/B3: 4.34942
  Sterimol/B4: 5.07697  Sterimol/L: 16.1877 
 
 Surface and Volume Properties
  Accessible surface: 543.831  Positive charged surface: 244.77  Negative charged surface: 299.061  Volume: 286.125
  Hydrophobic surface: 381.307  Hydrophilic surface: 162.524
 
 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.