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ENAMINE-ZINC03200711

 MMsINC code: MMs01304263
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(C(C)c1ccccc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C15H15NO4S/c1-11-7-9-13(10-8-11)21(19,20)12(2)14-5-3-4-6-15(14)16(17)18/h3-10,12H,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=107.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -4.88483  SlogP: 3.53362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848864  Sterimol/B1: 3.37279  Sterimol/B2: 4.01899  Sterimol/B3: 4.56422
  Sterimol/B4: 4.69552  Sterimol/L: 15.5603 
 
 Surface and Volume Properties
  Accessible surface: 499.679  Positive charged surface: 228.98  Negative charged surface: 270.699  Volume: 270
  Hydrophobic surface: 375.181  Hydrophilic surface: 124.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.