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ENAMINE-ZINC05071632

 MMsINC code: MMs01582940
Type: Tautomer
Formula: C12H13NO4S
SMILES:   S(\C(=C(\O)/CC)\C(=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H13NO4S/c1-3-10(15)12(8(2)14)18-11-7-5-4-6-9(11)13(16)17/h4-7,15H,3H2,1-2H3/b12-10-

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Potential Energy
Epot(MMFF94)=105.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -3.9898  SlogP: 3.4555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214564  Sterimol/B1: 2.72017  Sterimol/B2: 3.56772  Sterimol/B3: 5.6396
  Sterimol/B4: 5.79439  Sterimol/L: 12.4779 
 
 Surface and Volume Properties
  Accessible surface: 448.228  Positive charged surface: 220.425  Negative charged surface: 227.803  Volume: 234.625
  Hydrophobic surface: 286.869  Hydrophilic surface: 161.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01582936
ENAMINE-ZINC05071632