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PUBCHEM-ZINC05860358

 MMsINC code: MMs03421765
Type: Neutral
Formula: C4H13O2PS2
SMILES:   SP(S)(OCC)OCC
InChI:   InChI=1/C4H13O2PS2/c1-3-5-7(8,9)6-4-2/h7-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.252 g/mol  logS: -2.96661  SlogP: 2.3289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887492  Sterimol/B1: 2.5747  Sterimol/B2: 3.0277  Sterimol/B3: 4.43515
  Sterimol/B4: 4.77718  Sterimol/L: 12.5458 
 
 Surface and Volume Properties
  Accessible surface: 384.801  Positive charged surface: 227.117  Negative charged surface: 157.684  Volume: 167.375
  Hydrophobic surface: 241.823  Hydrophilic surface: 142.978
 
 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.