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IBS-ZINC02422991

 MMsINC code: MMs01859102
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H19N3OS/c1-13-4-8-16(9-5-13)22-20(25)19-12-18-15(3)23-24(21(18)26-19)17-10-6-14(2)7-11-17/h4-12H,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=111.532 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: 0.018187  Sterimol/B1: 2.59134  Sterimol/B2: 3.16026  Sterimol/B3: 4.49979
  Sterimol/B4: 7.77701  Sterimol/L: 19.2703 
 
 Surface and Volume Properties
  Accessible surface: 652.076  Positive charged surface: 347.633  Negative charged surface: 298.646  Volume: 350.75
  Hydrophobic surface: 597.93  Hydrophilic surface: 54.146
 
 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.