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PUBCHEM-ZINC00001961

 MMsINC code: MMs02625501
Type: Neutral
Formula: C13H24N3O3PS
SMILES:   S=P(Oc1nc(nc(c1)C)N(CC)CC)(OCC)OCC
InChI:   InChI=1/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.53698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.393 g/mol  logS: -4.1868  SlogP: 3.30752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137193  Sterimol/B1: 2.02519  Sterimol/B2: 3.23176  Sterimol/B3: 6.06666
  Sterimol/B4: 8.25958  Sterimol/L: 15.4998 
 
 Surface and Volume Properties
  Accessible surface: 598.463  Positive charged surface: 410.714  Negative charged surface: 187.749  Volume: 317.25
  Hydrophobic surface: 415.708  Hydrophilic surface: 182.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.