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PUBCHEM-ZINC02013477

 MMsINC code: MMs02850595
Type: Neutral
Formula: C18H24O3S
SMILES:   S(O)(=O)(=O)c1cc(cc2c1ccc(c2)CCCC)CCCC
InChI:   InChI=1/C18H24O3S/c1-3-5-7-14-9-10-17-16(11-14)12-15(8-6-4-2)13-18(17)22(19,20)21/h9-13H,3-8H2,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -7.35199  SlogP: 4.20594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627804  Sterimol/B1: 2.8395  Sterimol/B2: 2.9633  Sterimol/B3: 4.56177
  Sterimol/B4: 8.83582  Sterimol/L: 16.6828 
 
 Surface and Volume Properties
  Accessible surface: 602.201  Positive charged surface: 371.784  Negative charged surface: 220.059  Volume: 315.75
  Hydrophobic surface: 444.875  Hydrophilic surface: 157.326
 
 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


MMs02850596
PUBCHEM-ZINC02013477