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NCID-ZINC01600103

 MMsINC code: MMs02253301
Type: Neutral
Formula: C6H15O2PS
SMILES:   S=P(OCC)(OCC)CC
InChI:   InChI=1/C6H15O2PS/c1-4-7-9(10,6-3)8-5-2/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.06682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.224 g/mol  logS: -1.84629  SlogP: 2.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146827  Sterimol/B1: 2.54094  Sterimol/B2: 2.54541  Sterimol/B3: 5.33141
  Sterimol/B4: 5.9365  Sterimol/L: 12.2703 
 
 Surface and Volume Properties
  Accessible surface: 392.107  Positive charged surface: 248.108  Negative charged surface: 143.999  Volume: 178.5
  Hydrophobic surface: 252.573  Hydrophilic surface: 139.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.