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ASINEX-ZINC00892372

 MMsINC code: MMs00210188
Type: Neutral
Formula: C21H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1cc(nc(SCC(=O)N)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C21H16ClN3O2S/c1-27-16-8-4-14(5-9-16)19-10-17(13-2-6-15(22)7-3-13)18(11-23)21(25-19)28-12-20(24)26/h2-10H,12H2,1H3,(H2,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.897 g/mol  logS: -7.69512  SlogP: 4.52668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294972  Sterimol/B1: 1.969  Sterimol/B2: 2.91916  Sterimol/B3: 3.26732
  Sterimol/B4: 12.4233  Sterimol/L: 16.9348 
 
 Surface and Volume Properties
  Accessible surface: 671.205  Positive charged surface: 346.035  Negative charged surface: 314.839  Volume: 368.875
  Hydrophobic surface: 451.019  Hydrophilic surface: 220.186
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.