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PUBCHEM-ZINC03136981

 MMsINC code: MMs03000167
Type: Neutral
Formula: C9H20O3S
SMILES:   S(OC)(=O)(=O)C(CCCCCC)C
InChI:   InChI=1/C9H20O3S/c1-4-5-6-7-8-9(2)13(10,11)12-3/h9H,4-8H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.322 g/mol  logS: -2.87334  SlogP: 2.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649231  Sterimol/B1: 2.66394  Sterimol/B2: 3.54596  Sterimol/B3: 4.19203
  Sterimol/B4: 4.75868  Sterimol/L: 14.1076 
 
 Surface and Volume Properties
  Accessible surface: 437.702  Positive charged surface: 316.642  Negative charged surface: 121.059  Volume: 209.75
  Hydrophobic surface: 330.897  Hydrophilic surface: 106.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.