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PUBCHEM-ZINC05441563

 MMsINC code: MMs03269880
Type: Neutral
Formula: C7H17O2PS2
SMILES:   SP(=S)(OC(C)C)OCC(C)C
InChI:   InChI=1/C7H17O2PS2/c1-6(2)5-8-10(11,12)9-7(3)4/h6-7H,5H2,1-4H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.94174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.317 g/mol  logS: -3.35021  SlogP: 3.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828013  Sterimol/B1: 3.07246  Sterimol/B2: 3.92286  Sterimol/B3: 4.24083
  Sterimol/B4: 4.63004  Sterimol/L: 13.3282 
 
 Surface and Volume Properties
  Accessible surface: 447.038  Positive charged surface: 259.196  Negative charged surface: 187.842  Volume: 214.5
  Hydrophobic surface: 257.791  Hydrophilic surface: 189.247
 
 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.