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ASINEX-ZINC00931198

 MMsINC code: MMs00224730
Type: Neutral
Formula: C25H22N4O3S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1ccc(OC)cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H22N4O3S/c1-32-20-11-9-19(10-12-20)29(25(31)21-17-26-13-14-27-21)23(22-8-5-15-33-22)24(30)28-16-18-6-3-2-4-7-18/h2-15,17,23H,16H2,1H3,(H,28,30)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=193.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -4.45094  SlogP: 4.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158793  Sterimol/B1: 2.18228  Sterimol/B2: 5.03438  Sterimol/B3: 5.10191
  Sterimol/B4: 9.31977  Sterimol/L: 17.9386 
 
 Surface and Volume Properties
  Accessible surface: 733.989  Positive charged surface: 482.665  Negative charged surface: 251.323  Volume: 426.625
  Hydrophobic surface: 667.456  Hydrophilic surface: 66.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.