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PUBCHEM-ZINC05862028

 MMsINC code: MMs03422280
Type: Neutral
Formula: C4H11O2PS
SMILES:   S=P(OCC)(OC)C
InChI:   InChI=1/C4H11O2PS/c1-4-6-7(3,8)5-2/h4H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.92748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.17 g/mol  logS: -1.19187  SlogP: 1.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102016  Sterimol/B1: 2.45411  Sterimol/B2: 2.56294  Sterimol/B3: 4.4165
  Sterimol/B4: 4.71845  Sterimol/L: 10.7894 
 
 Surface and Volume Properties
  Accessible surface: 341.578  Positive charged surface: 225.051  Negative charged surface: 116.527  Volume: 142.875
  Hydrophobic surface: 222.411  Hydrophilic surface: 119.167
 
 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.