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PUBCHEM-ZINC05511897

 MMsINC code: MMs03292468
Type: Neutral
Formula: C5H12NO2PS2
SMILES:   SP(=S)(OC)N1CCOCC1
InChI:   InChI=1/C5H12NO2PS2/c1-7-9(10,11)6-2-4-8-5-3-6/h2-5H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.262 g/mol  logS: -1.77483  SlogP: 1.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130604  Sterimol/B1: 2.81951  Sterimol/B2: 3.40512  Sterimol/B3: 4.65739
  Sterimol/B4: 5.20143  Sterimol/L: 10.51 
 
 Surface and Volume Properties
  Accessible surface: 376.861  Positive charged surface: 266.522  Negative charged surface: 110.338  Volume: 178.625
  Hydrophobic surface: 265.935  Hydrophilic surface: 110.926
 
 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.