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PUBCHEM-ZINC05860154

 MMsINC code: MMs03421685
Type: Neutral
Formula: C12H21N2O3PS
SMILES:   S=P(Oc1cnc(nc1)C(C)(C)C)(OCC)OCC
InChI:   InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-10-8-13-11(14-9-10)12(3,4)5/h8-9H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.351 g/mol  logS: -2.97618  SlogP: 3.4504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06582  Sterimol/B1: 2.14638  Sterimol/B2: 3.49138  Sterimol/B3: 3.85581
  Sterimol/B4: 7.76927  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 552.127  Positive charged surface: 384.392  Negative charged surface: 167.735  Volume: 286.625
  Hydrophobic surface: 379.224  Hydrophilic surface: 172.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.