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ASINEX-ZINC01366565

 MMsINC code: MMs00249085
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c(C)c(nc1NC(=O)c1ccccc1)-c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C22H21N3O2S/c1-3-19(26)25-12-11-16-13-17(9-10-18(16)25)20-14(2)28-22(23-20)24-21(27)15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=111.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.02391  SlogP: 4.66989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224847  Sterimol/B1: 2.27163  Sterimol/B2: 4.43996  Sterimol/B3: 4.58041
  Sterimol/B4: 6.04237  Sterimol/L: 20.7632 
 
 Surface and Volume Properties
  Accessible surface: 664.225  Positive charged surface: 398.149  Negative charged surface: 266.076  Volume: 369.125
  Hydrophobic surface: 547.036  Hydrophilic surface: 117.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.