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ENAMINE-ZINC06786649

 MMsINC code: MMs01696717
Type: Tautomer
Formula: C22H21NO3S
SMILES:   S\1\C(=C/c2cc(Oc3ccccc3)ccc2)\C(=O)N/C/1=C/C(=O)C(C)(C)C
InChI:   InChI=1/C22H21NO3S/c1-22(2,3)19(24)14-20-23-21(25)18(27-20)13-15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,23,25)/b18-13+,20-14-

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Potential Energy
Epot(MMFF94)=107.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.00145  SlogP: 5.1394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509013  Sterimol/B1: 2.52095  Sterimol/B2: 4.63931  Sterimol/B3: 4.88269
  Sterimol/B4: 5.31342  Sterimol/L: 19.7851 
 
 Surface and Volume Properties
  Accessible surface: 650.51  Positive charged surface: 379.141  Negative charged surface: 271.369  Volume: 364.625
  Hydrophobic surface: 489.531  Hydrophilic surface: 160.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01696716
ENAMINE-ZINC06786649