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ASINEX-ZINC01365432

 MMsINC code: MMs00248557
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)C)-c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C22H21N3O2S/c1-13-4-6-16(7-5-13)21(27)24-22-23-19(12-28-22)17-8-9-20-18(11-17)10-14(2)25(20)15(3)26/h4-9,11-12,14H,10H2,1-3H3,(H,23,24,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=97.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.30988  SlogP: 4.66829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868408  Sterimol/B1: 2.5307  Sterimol/B2: 2.94664  Sterimol/B3: 3.48845
  Sterimol/B4: 7.16432  Sterimol/L: 21.6823 
 
 Surface and Volume Properties
  Accessible surface: 666.611  Positive charged surface: 371.299  Negative charged surface: 295.312  Volume: 371.125
  Hydrophobic surface: 550.253  Hydrophilic surface: 116.358
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.