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PUBCHEM-ZINC05498102

 MMsINC code: MMs03287328
Type: Neutral
Formula: C9H18O3S
SMILES:   S1(=O)(=O)CCCC1C(O)(CC)CC
InChI:   InChI=1/C9H18O3S/c1-3-9(10,4-2)8-6-5-7-13(8,11)12/h8,10H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.306 g/mol  logS: -1.10951  SlogP: 1.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321976  Sterimol/B1: 2.12041  Sterimol/B2: 3.49499  Sterimol/B3: 4.17056
  Sterimol/B4: 6.72162  Sterimol/L: 9.36633 
 
 Surface and Volume Properties
  Accessible surface: 372.548  Positive charged surface: 243.375  Negative charged surface: 129.173  Volume: 194
  Hydrophobic surface: 253.134  Hydrophilic surface: 119.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.