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ASINEX-ZINC00649299

 MMsINC code: MMs00145342
Type: Neutral
Formula: C23H20N2O3S
SMILES:   S(CC(OC)=O)c1nc(cc(-c2ccccc2OC)c1C#N)-c1ccc(cc1)C
InChI:   InChI=1/C23H20N2O3S/c1-15-8-10-16(11-9-15)20-12-18(17-6-4-5-7-21(17)27-2)19(13-24)23(25-20)29-14-22(26)28-3/h4-12H,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -7.56436  SlogP: 4.8694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847777  Sterimol/B1: 2.25663  Sterimol/B2: 4.21498  Sterimol/B3: 4.64279
  Sterimol/B4: 12.3963  Sterimol/L: 16.9166 
 
 Surface and Volume Properties
  Accessible surface: 696.68  Positive charged surface: 425.216  Negative charged surface: 263.966  Volume: 385.5
  Hydrophobic surface: 556.892  Hydrophilic surface: 139.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.