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ACROSORGANICS-ZINC01241286

 MMsINC code: MMs00008698
Type: Neutral
Formula: C4H11O2PS2
SMILES:   SP(=S)(OCC)OCC
InChI:   InChI=1/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.236 g/mol  logS: -2.61946  SlogP: 2.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10065  Sterimol/B1: 2.52952  Sterimol/B2: 2.62178  Sterimol/B3: 5.07096
  Sterimol/B4: 5.41886  Sterimol/L: 12.2698 
 
 Surface and Volume Properties
  Accessible surface: 379.962  Positive charged surface: 216.873  Negative charged surface: 163.089  Volume: 161.625
  Hydrophobic surface: 214.618  Hydrophilic surface: 165.344
 
 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.