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PUBCHEM-ZINC03641091

 MMsINC code: MMs03031255
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(C(C[N+](=O)[O-])c1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C14H14N2O4S/c15-12-6-8-13(9-7-12)21(19,20)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10,15H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.77506  SlogP: 2.156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177265  Sterimol/B1: 2.52062  Sterimol/B2: 3.54751  Sterimol/B3: 4.30379
  Sterimol/B4: 8.30843  Sterimol/L: 13.2701 
 
 Surface and Volume Properties
  Accessible surface: 480.622  Positive charged surface: 250.984  Negative charged surface: 229.638  Volume: 264
  Hydrophobic surface: 306.211  Hydrophilic surface: 174.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.