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ASINEX-ZINC01342526

 MMsINC code: MMs00240411
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3c2cccc3)C(C)(C)C)c(OC)cc1
InChI:   InChI=1/C21H22ClN3O2S/c1-21(2,3)20-24-15-8-6-5-7-14(15)19(25-20)28-12-18(26)23-16-11-13(22)9-10-17(16)27-4/h5-11H,12H2,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -6.84578  SlogP: 5.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383112  Sterimol/B1: 2.49981  Sterimol/B2: 2.56626  Sterimol/B3: 4.83133
  Sterimol/B4: 9.41965  Sterimol/L: 17.6258 
 
 Surface and Volume Properties
  Accessible surface: 699.902  Positive charged surface: 409.381  Negative charged surface: 284.985  Volume: 385.25
  Hydrophobic surface: 554.742  Hydrophilic surface: 145.16
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.