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ASINEX-ZINC00374270

 MMsINC code: MMs00126003
Type: Neutral
Formula: C9H10N2O6S
SMILES:   S(=O)(=O)(NC(OCC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O6S/c1-2-17-9(12)10-18(15,16)8-6-4-3-5-7(8)11(13)14/h3-6H,2H2,1H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=-3.33625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -3.00432  SlogP: 1.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188132  Sterimol/B1: 3.16465  Sterimol/B2: 3.83076  Sterimol/B3: 4.81963
  Sterimol/B4: 5.41989  Sterimol/L: 12.411 
 
 Surface and Volume Properties
  Accessible surface: 443.228  Positive charged surface: 221.047  Negative charged surface: 222.18  Volume: 211
  Hydrophobic surface: 253.974  Hydrophilic surface: 189.254
 
 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.