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PUBCHEM-ZINC03643247

 MMsINC code: MMs03032151
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.47806 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: 0.0768824  Sterimol/B1: 2.48992  Sterimol/B2: 3.28042  Sterimol/B3: 4.06512
  Sterimol/B4: 5.09288  Sterimol/L: 13.6185 
 
 Surface and Volume Properties
  Accessible surface: 420.221  Positive charged surface: 267.281  Negative charged surface: 152.939  Volume: 192.375
  Hydrophobic surface: 307.277  Hydrophilic surface: 112.944
 
 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.