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PUBCHEM-ZINC03136980

 MMsINC code: MMs03000166
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0525 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: 0.0630243  Sterimol/B1: 2.63081  Sterimol/B2: 3.50637  Sterimol/B3: 4.21104
  Sterimol/B4: 4.70953  Sterimol/L: 14.3303 
 
 Surface and Volume Properties
  Accessible surface: 433.723  Positive charged surface: 313.189  Negative charged surface: 120.535  Volume: 209.375
  Hydrophobic surface: 326.274  Hydrophilic surface: 107.449
 
 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.