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NCID-ZINC05064337

 MMsINC code: MMs02435722
Type: Neutral
Formula: C8H19O2PS2
SMILES:   S(P(=S)(OCC)OCC)C(C)(C)C
InChI:   InChI=1/C8H19O2PS2/c1-6-9-11(12,10-7-2)13-8(3,4)5/h6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.344 g/mol  logS: -3.60451  SlogP: 3.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17146  Sterimol/B1: 2.41077  Sterimol/B2: 3.09894  Sterimol/B3: 5.25745
  Sterimol/B4: 7.06798  Sterimol/L: 12.2625 
 
 Surface and Volume Properties
  Accessible surface: 438.622  Positive charged surface: 266.278  Negative charged surface: 172.345  Volume: 230
  Hydrophobic surface: 265.156  Hydrophilic surface: 173.466
 
 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.