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ASINEX-ZINC02969381

 MMsINC code: MMs00282450
Type: Neutral
Formula: C22H15ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(NC(=O)c3ccccc3)cc1)cccc2
InChI:   InChI=1/C22H15ClN2O2S/c23-19-17-8-4-5-9-18(17)28-20(19)22(27)25-16-12-10-15(11-13-16)24-21(26)14-6-2-1-3-7-14/h1-13H,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=107.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.893 g/mol  logS: -7.7125  SlogP: 6.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013263  Sterimol/B1: 3.00826  Sterimol/B2: 3.25761  Sterimol/B3: 4.05615
  Sterimol/B4: 4.73461  Sterimol/L: 22.5583 
 
 Surface and Volume Properties
  Accessible surface: 653.985  Positive charged surface: 302.095  Negative charged surface: 346.636  Volume: 361.5
  Hydrophobic surface: 586.418  Hydrophilic surface: 67.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.