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ASINEX-ZINC00873781

 MMsINC code: MMs00202926
Type: Neutral
Formula: C23H19N3O2S
SMILES:   S(CC(=O)Nc1ccccc1-c1ccccc1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C23H19N3O2S/c1-16-8-7-11-18(14-16)22-25-26-23(28-22)29-15-21(27)24-20-13-6-5-12-19(20)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -9.87178  SlogP: 5.44282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147383  Sterimol/B1: 2.54924  Sterimol/B2: 4.0569  Sterimol/B3: 4.39307
  Sterimol/B4: 7.65992  Sterimol/L: 20.2979 
 
 Surface and Volume Properties
  Accessible surface: 699.394  Positive charged surface: 365.796  Negative charged surface: 329.858  Volume: 380
  Hydrophobic surface: 564.28  Hydrophilic surface: 135.114
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.