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CHEMDIV-ZINC04910864

 MMsINC code: MMs00964533
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C22H19N3OS/c1-15-7-2-4-10-19(15)24-21-13-18(17-9-3-5-11-20(17)25-21)22(26)23-14-16-8-6-12-27-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -5.78617  SlogP: 5.54472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375676  Sterimol/B1: 2.19417  Sterimol/B2: 2.68508  Sterimol/B3: 4.42372
  Sterimol/B4: 11.0429  Sterimol/L: 16.7707 
 
 Surface and Volume Properties
  Accessible surface: 644.88  Positive charged surface: 342.605  Negative charged surface: 297.407  Volume: 358.125
  Hydrophobic surface: 579.161  Hydrophilic surface: 65.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.