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PUBCHEM-ZINC05463256

 MMsINC code: MMs03276966
Type: Neutral
Formula: C6H14NO2PS2
SMILES:   SP(=S)(OCC)N1CCOCC1
InChI:   InChI=1/C6H14NO2PS2/c1-2-9-10(11,12)7-3-5-8-6-4-7/h2-6H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.289 g/mol  logS: -2.10204  SlogP: 1.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105995  Sterimol/B1: 2.63937  Sterimol/B2: 3.42195  Sterimol/B3: 4.98694
  Sterimol/B4: 5.84107  Sterimol/L: 12.2445 
 
 Surface and Volume Properties
  Accessible surface: 411.244  Positive charged surface: 277.747  Negative charged surface: 133.497  Volume: 197.375
  Hydrophobic surface: 277.465  Hydrophilic surface: 133.779
 
 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.