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PUBCHEM-ZINC02011556

 MMsINC code: MMs02849570
Type: Neutral
Formula: C11H20N3O3PS
SMILES:   S=P(Oc1nc(nc(c1)C)N(CC)CC)(OC)OC
InChI:   InChI=1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.3345 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: 0.153125  Sterimol/B1: 2.16359  Sterimol/B2: 2.53874  Sterimol/B3: 5.74121
  Sterimol/B4: 8.435  Sterimol/L: 14.147 
 
 Surface and Volume Properties
  Accessible surface: 537.036  Positive charged surface: 391.636  Negative charged surface: 145.4  Volume: 281.25
  Hydrophobic surface: 393.856  Hydrophilic surface: 143.18
 
 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.