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PUBCHEM-ZINC02009949

 MMsINC code: MMs02848480
Type: Neutral
Formula: C12H19N2O4PS
SMILES:   S=P(Oc1ccc(cc1[N+](=O)[O-])C)(OCC)NC(C)C
InChI:   InChI=1/C12H19N2O4PS/c1-5-17-19(20,13-9(2)3)18-12-7-6-10(4)8-11(12)14(15)16/h6-9H,5H2,1-4H3,(H,13,20)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.334 g/mol  logS: -4.50981  SlogP: 3.54102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980716  Sterimol/B1: 2.19148  Sterimol/B2: 3.68784  Sterimol/B3: 4.67611
  Sterimol/B4: 8.83127  Sterimol/L: 13.9155 
 
 Surface and Volume Properties
  Accessible surface: 530.952  Positive charged surface: 294.119  Negative charged surface: 236.833  Volume: 285.125
  Hydrophobic surface: 347.892  Hydrophilic surface: 183.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.