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PUBCHEM-ZINC03643800

 MMsINC code: MMs03032319
Type: Neutral
Formula: C7H17O2PS
SMILES:   S=P(OC(CC)C)(OC)CC
InChI:   InChI=1/C7H17O2PS/c1-5-7(3)9-10(11,6-2)8-4/h7H,5-6H2,1-4H3/t7-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.251 g/mol  logS: -2.04806  SlogP: 2.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135291  Sterimol/B1: 2.27689  Sterimol/B2: 2.50052  Sterimol/B3: 4.60107
  Sterimol/B4: 5.91682  Sterimol/L: 10.3344 
 
 Surface and Volume Properties
  Accessible surface: 390.665  Positive charged surface: 257.382  Negative charged surface: 133.283  Volume: 191.875
  Hydrophobic surface: 263.301  Hydrophilic surface: 127.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.