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ENAMINE-ZINC05262284

 MMsINC code: MMs01603632
Type: Ionized
Formula: C21H26NO4S-
SMILES:   S(=O)(=O)(Nc1c(cccc1C(C)C)C(C)C)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C21H27NO4S/c1-12(2)17-8-7-9-18(13(3)4)20(17)22-27(25,26)19-11-16(21(23)24)10-14(5)15(19)6/h7-13,22H,1-6H3,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -6.29278  SlogP: 3.71454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314834  Sterimol/B1: 4.53696  Sterimol/B2: 4.61805  Sterimol/B3: 5.66088
  Sterimol/B4: 6.14806  Sterimol/L: 14.1177 
 
 Surface and Volume Properties
  Accessible surface: 587.718  Positive charged surface: 334.595  Negative charged surface: 253.123  Volume: 377.5
  Hydrophobic surface: 387.479  Hydrophilic surface: 200.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01603631
ENAMINE-ZINC05262284