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AURORAFEINCHEMIE-ZINC03957018

 MMsINC code: MMs00458735
Type: Neutral
Formula: C6H15O2PS
SMILES:   SP(OCCCCC)(=O)C
InChI:   InChI=1/C6H15O2PS/c1-3-4-5-6-8-9(2,7)10/h3-6H2,1-2H3,(H,7,10)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.88555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.224 g/mol  logS: -2.01662  SlogP: 1.8757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674782  Sterimol/B1: 2.98696  Sterimol/B2: 3.5007  Sterimol/B3: 3.75752
  Sterimol/B4: 4.24787  Sterimol/L: 13.735 
 
 Surface and Volume Properties
  Accessible surface: 407.025  Positive charged surface: 258.392  Negative charged surface: 148.633  Volume: 175.875
  Hydrophobic surface: 272.137  Hydrophilic surface: 134.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.