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PUBCHEM-ZINC05759214

 MMsINC code: MMs03373202
Type: Ionized
Formula: C20H27O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(c(cc1)CCC(C)C)c(ccc2)CCC(C)C
InChI:   InChI=1/C20H28O3S/c1-14(2)8-10-16-6-5-7-18-19(24(21,22)23)13-12-17(20(16)18)11-9-15(3)4/h5-7,12-15H,8-11H2,1-4H3,(H,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -8.45395  SlogP: 4.92104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735099  Sterimol/B1: 2.47775  Sterimol/B2: 3.5483  Sterimol/B3: 4.51156
  Sterimol/B4: 8.33384  Sterimol/L: 14.8727 
 
 Surface and Volume Properties
  Accessible surface: 601.506  Positive charged surface: 338.112  Negative charged surface: 252.84  Volume: 349.875
  Hydrophobic surface: 428.261  Hydrophilic surface: 173.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03373201
PUBCHEM-ZINC05759214