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PUBCHEM-ZINC05925135

 MMsINC code: MMs03445957
Type: Neutral
Formula: C6H15O2PS2
SMILES:   SP(=S)(OC(CC)C)OCC
InChI:   InChI=1/C6H15O2PS2/c1-4-6(3)8-9(10,11)7-5-2/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.31345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.29 g/mol  logS: -3.14844  SlogP: 2.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100316  Sterimol/B1: 2.35791  Sterimol/B2: 3.37615  Sterimol/B3: 4.11395
  Sterimol/B4: 6.49578  Sterimol/L: 12.0577 
 
 Surface and Volume Properties
  Accessible surface: 414.653  Positive charged surface: 248.986  Negative charged surface: 165.667  Volume: 196.5
  Hydrophobic surface: 254.069  Hydrophilic surface: 160.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.