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ASINEX-ZINC02223632

 MMsINC code: MMs00265713
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1cccc1C(=O)Nc1cc2nc3n(CCN(C3)C(C)c3ccccc3)c2cc1
InChI:   InChI=1/C23H22N4OS/c1-16(17-6-3-2-4-7-17)26-11-12-27-20-10-9-18(14-19(20)25-22(27)15-26)24-23(28)21-8-5-13-29-21/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=97.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -5.42247  SlogP: 5.5552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279014  Sterimol/B1: 3.01962  Sterimol/B2: 3.55282  Sterimol/B3: 3.97504
  Sterimol/B4: 7.51609  Sterimol/L: 20.0396 
 
 Surface and Volume Properties
  Accessible surface: 681.096  Positive charged surface: 383.561  Negative charged surface: 297.535  Volume: 385.5
  Hydrophobic surface: 590.329  Hydrophilic surface: 90.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00265714
ASINEX-ZINC02223632