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IBS-ZINC02410986

 MMsINC code: MMs01855201
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1C)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H21N3OS/c1-13-5-8-17(9-6-13)25-22-18(16(4)24-25)12-20(27-22)21(26)23-19-10-7-14(2)11-15(19)3/h5-12H,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=118.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -7.34833  SlogP: 5.57298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208642  Sterimol/B1: 2.40119  Sterimol/B2: 2.68554  Sterimol/B3: 3.56018
  Sterimol/B4: 10.0086  Sterimol/L: 19.1454 
 
 Surface and Volume Properties
  Accessible surface: 671.856  Positive charged surface: 364.786  Negative charged surface: 300.813  Volume: 367.25
  Hydrophobic surface: 627.244  Hydrophilic surface: 44.612
 
 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.