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NCID-ZINC01593640

 MMsINC code: MMs02248030
Type: Neutral
Formula: C8H15N2O3PS
SMILES:   s1c(P(OCC)(OCC)=O)c(nc1N)C
InChI:   InChI=1/C8H15N2O3PS/c1-4-12-14(11,13-5-2)7-6(3)10-8(9)15-7/h4-5H2,1-3H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.83339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.259 g/mol  logS: -1.90656  SlogP: 0.85492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13316  Sterimol/B1: 2.32857  Sterimol/B2: 3.09371  Sterimol/B3: 4.89272
  Sterimol/B4: 8.05774  Sterimol/L: 12.4679 
 
 Surface and Volume Properties
  Accessible surface: 464.9  Positive charged surface: 298.632  Negative charged surface: 166.267  Volume: 221
  Hydrophobic surface: 291.825  Hydrophilic surface: 173.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.