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NCID-ZINC01570638

 MMsINC code: MMs02230929
Type: Neutral
Formula: C11H17N2O4PS
SMILES:   S=P(Oc1ccc(cc1[N+](=O)[O-])C)(OC)NC(C)C
InChI:   InChI=1/C11H17N2O4PS/c1-8(2)12-18(19,16-4)17-11-6-5-9(3)7-10(11)13(14)15/h5-8H,1-4H3,(H,12,19)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.307 g/mol  logS: -4.1826  SlogP: 3.15092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155252  Sterimol/B1: 3.12755  Sterimol/B2: 4.0908  Sterimol/B3: 5.014
  Sterimol/B4: 6.23626  Sterimol/L: 13.9792 
 
 Surface and Volume Properties
  Accessible surface: 506.932  Positive charged surface: 294.704  Negative charged surface: 212.228  Volume: 266
  Hydrophobic surface: 350.61  Hydrophilic surface: 156.322
 
 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.