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ASINEX-ZINC04967597

 MMsINC code: MMs00416453
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1cccc1CNC(=O)C(NC(=O)Nc1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N4O2S/c28-22(25-15-18-9-6-12-30-18)21(27-23(29)26-17-7-2-1-3-8-17)13-16-14-24-20-11-5-4-10-19(16)20/h1-12,14,21,24H,13,15H2,(H,25,28)(H2,26,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.2946  SlogP: 4.54497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819496  Sterimol/B1: 2.9787  Sterimol/B2: 3.88495  Sterimol/B3: 5.28486
  Sterimol/B4: 7.82972  Sterimol/L: 18.8463 
 
 Surface and Volume Properties
  Accessible surface: 696.395  Positive charged surface: 398.801  Negative charged surface: 295.282  Volume: 394.25
  Hydrophobic surface: 578.43  Hydrophilic surface: 117.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.