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PUBCHEM-ZINC05832031

 MMsINC code: MMs03406040
Type: Neutral
Formula: C14H16O3S
SMILES:   S(O)(=O)(=O)c1c2c(cccc2)c(cc1)CCCC
InChI:   InChI=1/C14H16O3S/c1-2-3-6-11-9-10-14(18(15,16)17)13-8-5-4-7-12(11)13/h4-5,7-10H,2-3,6H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -5.33241  SlogP: 2.86337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676133  Sterimol/B1: 2.70173  Sterimol/B2: 4.07299  Sterimol/B3: 4.20832
  Sterimol/B4: 5.69405  Sterimol/L: 14.3721 
 
 Surface and Volume Properties
  Accessible surface: 472.77  Positive charged surface: 255.014  Negative charged surface: 208.34  Volume: 246.25
  Hydrophobic surface: 338.057  Hydrophilic surface: 134.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03406041
PUBCHEM-ZINC05832031