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ENAMINE-ZINC03569229

 MMsINC code: MMs01513023
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C22H21N3O3S/c1-2-13-23-22-24-18(15-29-22)21(27)28-14-19(26)25-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,15,20H,1,13-14H2,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=75.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.39196  SlogP: 3.8991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090588  Sterimol/B1: 3.17769  Sterimol/B2: 4.50195  Sterimol/B3: 6.86208
  Sterimol/B4: 7.01773  Sterimol/L: 20.2297 
 
 Surface and Volume Properties
  Accessible surface: 727.585  Positive charged surface: 396.097  Negative charged surface: 331.488  Volume: 388.25
  Hydrophobic surface: 543.856  Hydrophilic surface: 183.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.