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IBS-ZINC02442344

 MMsINC code: MMs01865934
Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c2c(nc1N(NC(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C23H19N3O2S/c1-15-7-11-17(12-8-15)21(27)25-26(22(28)18-13-9-16(2)10-14-18)23-24-19-5-3-4-6-20(19)29-23/h3-14H,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=135.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -7.53596  SlogP: 4.90494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493589  Sterimol/B1: 2.35712  Sterimol/B2: 3.17684  Sterimol/B3: 4.15597
  Sterimol/B4: 11.6483  Sterimol/L: 16.7287 
 
 Surface and Volume Properties
  Accessible surface: 664.939  Positive charged surface: 355.45  Negative charged surface: 309.489  Volume: 377.25
  Hydrophobic surface: 590.049  Hydrophilic surface: 74.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.