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PUBCHEM-ZINC03643246

 MMsINC code: MMs03032150
Type: Neutral
Formula: C7H17O2PS
SMILES:   S(P(OCCCC)(=O)CC)C
InChI:   InChI=1/C7H17O2PS/c1-4-6-7-9-10(8,5-2)11-3/h4-7H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.42565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.251 g/mol  logS: -1.83203  SlogP: 2.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076869  Sterimol/B1: 2.49019  Sterimol/B2: 3.2806  Sterimol/B3: 4.06493
  Sterimol/B4: 5.09229  Sterimol/L: 13.6185 
 
 Surface and Volume Properties
  Accessible surface: 421.59  Positive charged surface: 268.208  Negative charged surface: 153.382  Volume: 192.375
  Hydrophobic surface: 308.066  Hydrophilic surface: 113.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.