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PUBCHEM-ZINC04198762

 MMsINC code: MMs03098317
Type: Neutral
Formula: C9H16NO3PS
SMILES:   s1cc(nc1C)CP(OCC)(OCC)=O
InChI:   InChI=1/C9H16NO3PS/c1-4-12-14(11,13-5-2)6-9-7-15-8(3)10-9/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.271 g/mol  logS: -1.04854  SlogP: 2.41382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760788  Sterimol/B1: 2.74294  Sterimol/B2: 3.44381  Sterimol/B3: 3.9389
  Sterimol/B4: 6.59809  Sterimol/L: 14.2487 
 
 Surface and Volume Properties
  Accessible surface: 479.542  Positive charged surface: 307.104  Negative charged surface: 172.438  Volume: 227.625
  Hydrophobic surface: 395.109  Hydrophilic surface: 84.433
 
 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.