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ENAMINE-ZINC03344909

 MMsINC code: MMs01385596
Type: Neutral
Formula: C22H20ClN3O2S
SMILES:   Clc1c(c2c(nc1C)n(nc2C)-c1ccc(S(=O)(=O)c2ccc(cc2)C)cc1)C
InChI:   InChI=1/C22H20ClN3O2S/c1-13-5-9-18(10-6-13)29(27,28)19-11-7-17(8-12-19)26-22-20(15(3)25-26)14(2)21(23)16(4)24-22/h5-12H,1-4H3

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Potential Energy
Epot(MMFF94)=127.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.94 g/mol  logS: -7.3244  SlogP: 5.14038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727633  Sterimol/B1: 2.51534  Sterimol/B2: 4.45962  Sterimol/B3: 6.56862
  Sterimol/B4: 6.85681  Sterimol/L: 18.9383 
 
 Surface and Volume Properties
  Accessible surface: 678.17  Positive charged surface: 331.341  Negative charged surface: 341.811  Volume: 385.5
  Hydrophobic surface: 606.898  Hydrophilic surface: 71.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.