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IFLAB-ZINC04486141

 MMsINC code: MMs02053971
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S1\C(=C/c2cc(OC)c(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C22H23N3O3S/c1-15-5-3-4-6-17(15)24-9-11-25(12-10-24)22-23-21(27)20(29-22)14-16-7-8-18(26)19(13-16)28-2/h3-8,13-14,26H,9-12H2,1-2H3/b20-14+

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Potential Energy
Epot(MMFF94)=170.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.79893  SlogP: 3.50172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407029  Sterimol/B1: 2.77583  Sterimol/B2: 3.38352  Sterimol/B3: 4.08479
  Sterimol/B4: 6.34415  Sterimol/L: 20.4423 
 
 Surface and Volume Properties
  Accessible surface: 677.446  Positive charged surface: 459.83  Negative charged surface: 217.616  Volume: 386.625
  Hydrophobic surface: 510.919  Hydrophilic surface: 166.527
 
 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.