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ENAMINE-ZINC06580615

 MMsINC code: MMs01676734
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S1\C(\NC(=C1c1ccc(OC)cc1)c1ccc(OC)cc1)=N\C(=O)C1CCC1
InChI:   InChI=1/C22H22N2O3S/c1-26-17-10-6-14(7-11-17)19-20(15-8-12-18(27-2)13-9-15)28-22(23-19)24-21(25)16-4-3-5-16/h6-13,16H,3-5H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=119.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.94372  SlogP: 4.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505543  Sterimol/B1: 2.17614  Sterimol/B2: 2.7567  Sterimol/B3: 3.97315
  Sterimol/B4: 9.35366  Sterimol/L: 17.6411 
 
 Surface and Volume Properties
  Accessible surface: 670.629  Positive charged surface: 347.825  Negative charged surface: 152.092  Volume: 373.875
  Hydrophobic surface: 566.827  Hydrophilic surface: 103.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.