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IBS-ZINC02377683

 MMsINC code: MMs01847502
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C)C)-c1ccccc1C
InChI:   InChI=1/C21H19N3OS/c1-13-8-10-16(11-9-13)22-20(25)19-12-17-15(3)23-24(21(17)26-19)18-7-5-4-6-14(18)2/h4-12H,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=118.514 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: 0.0330392  Sterimol/B1: 3.4561  Sterimol/B2: 3.71048  Sterimol/B3: 4.97877
  Sterimol/B4: 6.43869  Sterimol/L: 18.5179 
 
 Surface and Volume Properties
  Accessible surface: 635.103  Positive charged surface: 339.835  Negative charged surface: 289.677  Volume: 350.25
  Hydrophobic surface: 586.378  Hydrophilic surface: 48.725
 
 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.