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PUBCHEM-ZINC02038782

 MMsINC code: MMs02862496
Type: Neutral
Formula: C18H30O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)C(CCCCCC)CCCCC
InChI:   InChI=1/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.501 g/mol  logS: -7.57629  SlogP: 5.0019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067107  Sterimol/B1: 3.37516  Sterimol/B2: 3.48397  Sterimol/B3: 4.00725
  Sterimol/B4: 8.9429  Sterimol/L: 18.4431 
 
 Surface and Volume Properties
  Accessible surface: 644.853  Positive charged surface: 436.828  Negative charged surface: 208.024  Volume: 336
  Hydrophobic surface: 477.745  Hydrophilic surface: 167.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02862497
PUBCHEM-ZINC02038782