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PUBCHEM-ZINC05901849

 MMsINC code: MMs03436449
Type: Ionized
Formula: C15H23O2S-
SMILES:   S(=O)([O-])c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H24O2S/c1-9(2)12-7-13(10(3)4)15(18(16)17)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.413 g/mol  logS: -5.54213  SlogP: 4.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229824  Sterimol/B1: 2.36405  Sterimol/B2: 2.65631  Sterimol/B3: 5.05218
  Sterimol/B4: 8.51796  Sterimol/L: 11.467 
 
 Surface and Volume Properties
  Accessible surface: 508.084  Positive charged surface: 341.054  Negative charged surface: 167.03  Volume: 281.375
  Hydrophobic surface: 350.345  Hydrophilic surface: 157.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03436448
PUBCHEM-ZINC05901849