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PUBCHEM-ZINC04198763

 MMsINC code: MMs03098318
Type: Neutral
Formula: C11H20NO3PS
SMILES:   s1cc(nc1C(C)C)CP(OCC)(OCC)=O
InChI:   InChI=1/C11H20NO3PS/c1-5-14-16(13,15-6-2)7-10-8-17-11(12-10)9(3)4/h8-9H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.325 g/mol  logS: -1.45208  SlogP: 3.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976789  Sterimol/B1: 2.11043  Sterimol/B2: 3.8283  Sterimol/B3: 3.84156
  Sterimol/B4: 7.89521  Sterimol/L: 15.237 
 
 Surface and Volume Properties
  Accessible surface: 536.746  Positive charged surface: 363.057  Negative charged surface: 173.689  Volume: 262.5
  Hydrophobic surface: 410.569  Hydrophilic surface: 126.177
 
 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.