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PUBCHEM-ZINC00002010

 MMsINC code: MMs02625512
Type: Neutral
Formula: C11H20N3O3PS
SMILES:   S=P(Oc1nc(nc(c1)C)N(C)C)(OCC)OCC
InChI:   InChI=1/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.06671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.339 g/mol  logS: -3.53238  SlogP: 2.52732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825486  Sterimol/B1: 1.99938  Sterimol/B2: 2.68152  Sterimol/B3: 4.42718
  Sterimol/B4: 8.85442  Sterimol/L: 14.9837 
 
 Surface and Volume Properties
  Accessible surface: 549.739  Positive charged surface: 403.772  Negative charged surface: 145.967  Volume: 284
  Hydrophobic surface: 414.336  Hydrophilic surface: 135.403
 
 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.