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IBS-ZINC02345479

 MMsINC code: MMs01838626
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H19N3OS/c1-13-6-4-8-16(10-13)22-20(25)19-12-18-15(3)23-24(21(18)26-19)17-9-5-7-14(2)11-17/h4-12H,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=111.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -7.18786  SlogP: 5.26456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267241  Sterimol/B1: 2.60026  Sterimol/B2: 2.89675  Sterimol/B3: 4.22586
  Sterimol/B4: 8.59688  Sterimol/L: 19.0365 
 
 Surface and Volume Properties
  Accessible surface: 641.159  Positive charged surface: 344.984  Negative charged surface: 290.789  Volume: 348.625
  Hydrophobic surface: 588.779  Hydrophilic surface: 52.38
 
 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.