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ENAMINE-ZINC03212861

 MMsINC code: MMs01308247
Type: Neutral
Formula: C16H19N2O3PS
SMILES:   S=P(Oc1ccccc1)(Oc1ccccc1)NC(=O)NC(C)C
InChI:   InChI=1/C16H19N2O3PS/c1-13(2)17-16(19)18-22(23,20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,17,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.379 g/mol  logS: -5.04895  SlogP: 4.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104021  Sterimol/B1: 2.7433  Sterimol/B2: 2.90849  Sterimol/B3: 4.92273
  Sterimol/B4: 6.20435  Sterimol/L: 16.0024 
 
 Surface and Volume Properties
  Accessible surface: 559.25  Positive charged surface: 335.165  Negative charged surface: 224.085  Volume: 317.5
  Hydrophobic surface: 432.856  Hydrophilic surface: 126.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.