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ENAMINE-ZINC07002395

 MMsINC code: MMs01718323
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1C=1C(=O)CN(CC(O)c2ccccc2)C=1N)-c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O2S/c1-14-7-9-15(10-8-14)17-13-28-22(24-17)20-19(27)12-25(21(20)23)11-18(26)16-5-3-2-4-6-16/h2-10,13,18,26H,11-12,23H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=108.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.20071  SlogP: 3.45962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0120394  Sterimol/B1: 2.70453  Sterimol/B2: 3.29233  Sterimol/B3: 3.39405
  Sterimol/B4: 5.30997  Sterimol/L: 22.0403 
 
 Surface and Volume Properties
  Accessible surface: 661.101  Positive charged surface: 370.513  Negative charged surface: 290.588  Volume: 371.375
  Hydrophobic surface: 527.42  Hydrophilic surface: 133.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.