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AURORAFEINCHEMIE-ZINC02391269

 MMsINC code: MMs00452901
Type: Neutral
Formula: C4H11PS2
SMILES:   SP(=S)(CC)CC
InChI:   InChI=1/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.238 g/mol  logS: -2.11034  SlogP: 2.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174585  Sterimol/B1: 3.04001  Sterimol/B2: 3.2392  Sterimol/B3: 4.20909
  Sterimol/B4: 4.38975  Sterimol/L: 10.2252 
 
 Surface and Volume Properties
  Accessible surface: 322.614  Positive charged surface: 175.039  Negative charged surface: 147.575  Volume: 144.875
  Hydrophobic surface: 186.535  Hydrophilic surface: 136.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.