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ENAMINE-ZINC02652773

 MMsINC code: MMs01276554
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)(CCc1ccccc1)C
InChI:   InChI=1/C22H21N3O2S/c1-22(13-12-16-8-4-2-5-9-16)20(26)25(21(27)24-22)14-18-15-28-19(23-18)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,24,27)/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.86895  SlogP: 4.51977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150751  Sterimol/B1: 2.68698  Sterimol/B2: 3.29856  Sterimol/B3: 6.07692
  Sterimol/B4: 9.03184  Sterimol/L: 14.4602 
 
 Surface and Volume Properties
  Accessible surface: 668.16  Positive charged surface: 363.401  Negative charged surface: 304.759  Volume: 372.25
  Hydrophobic surface: 552.443  Hydrophilic surface: 115.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.