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IBS-ZINC02427141

 MMsINC code: MMs01860549
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C)C)-c1ccccc1C
InChI:   InChI=1/C21H19N3OS/c1-13-7-6-9-16(11-13)22-20(25)19-12-17-15(3)23-24(21(17)26-19)18-10-5-4-8-14(18)2/h4-12H,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=118.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -6.87441  SlogP: 5.26456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359244  Sterimol/B1: 3.00198  Sterimol/B2: 3.66  Sterimol/B3: 4.22409
  Sterimol/B4: 7.99777  Sterimol/L: 17.7523 
 
 Surface and Volume Properties
  Accessible surface: 639.499  Positive charged surface: 340.838  Negative charged surface: 292.809  Volume: 347.625
  Hydrophobic surface: 591.369  Hydrophilic surface: 48.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.