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ASINEX-ZINC04953199

 MMsINC code: MMs00412161
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C(=O)C)C)-c1ccccc1
InChI:   InChI=1/C21H17N3O2S/c1-13-18-12-19(20(26)22-16-8-6-7-15(11-16)14(2)25)27-21(18)24(23-13)17-9-4-3-5-10-17/h3-12H,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -6.55229  SlogP: 4.85032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253167  Sterimol/B1: 1.969  Sterimol/B2: 2.97758  Sterimol/B3: 3.5645
  Sterimol/B4: 9.21285  Sterimol/L: 19.2349 
 
 Surface and Volume Properties
  Accessible surface: 647.865  Positive charged surface: 321.276  Negative charged surface: 320.858  Volume: 348.625
  Hydrophobic surface: 554.603  Hydrophilic surface: 93.262
 
 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.