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ASINEX-ZINC01354784

 MMsINC code: MMs00243886
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S(CC(=O)NCCc1c2c([nH]c1)cccc2)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C23H20N4O2S/c1-29-18-7-6-15-10-17(12-24)23(27-21(15)11-18)30-14-22(28)25-9-8-16-13-26-20-5-3-2-4-19(16)20/h2-7,10-11,13,26H,8-9,14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -5.99923  SlogP: 4.04735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399628  Sterimol/B1: 2.5734  Sterimol/B2: 4.71675  Sterimol/B3: 4.71772
  Sterimol/B4: 10.7529  Sterimol/L: 20.9802 
 
 Surface and Volume Properties
  Accessible surface: 725.107  Positive charged surface: 443.5  Negative charged surface: 271.596  Volume: 390.75
  Hydrophobic surface: 501.038  Hydrophilic surface: 224.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.