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PUBCHEM-ZINC01845414

 MMsINC code: MMs02823766
Type: Neutral
Formula: C7H17OPS2
SMILES:   S(P(SCCC)(=O)C)CCC
InChI:   InChI=1/C7H17OPS2/c1-4-6-10-9(3,8)11-7-5-2/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.318 g/mol  logS: -2.36782  SlogP: 3.0255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10078  Sterimol/B1: 2.34042  Sterimol/B2: 2.49253  Sterimol/B3: 4.29747
  Sterimol/B4: 6.59149  Sterimol/L: 12.323 
 
 Surface and Volume Properties
  Accessible surface: 432.739  Positive charged surface: 275.162  Negative charged surface: 157.578  Volume: 209
  Hydrophobic surface: 284.828  Hydrophilic surface: 147.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.