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ASINEX-ZINC00887500

 MMsINC code: MMs00208597
Type: Neutral
Formula: C23H22N6O3S
SMILES:   s1cccc1-c1nn(nn1)CC(=O)N(CC(=O)NCc1ccccc1)c1ccccc1OC
InChI:   InChI=1/C23H22N6O3S/c1-32-19-11-6-5-10-18(19)28(15-21(30)24-14-17-8-3-2-4-9-17)22(31)16-29-26-23(25-27-29)20-12-7-13-33-20/h2-13H,14-16H2,1H3,(H,24,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.534 g/mol  logS: -5.41897  SlogP: 3.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112455  Sterimol/B1: 2.08919  Sterimol/B2: 5.4987  Sterimol/B3: 7.06073
  Sterimol/B4: 8.63592  Sterimol/L: 19.4021 
 
 Surface and Volume Properties
  Accessible surface: 767.693  Positive charged surface: 436.972  Negative charged surface: 330.72  Volume: 423
  Hydrophobic surface: 638.954  Hydrophilic surface: 128.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.