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ASINEX-ZINC01367666

 MMsINC code: MMs00249611
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1cc2c(nc(nc2SCC(=O)NC(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C19H18ClN3OS/c1-12(2)21-17(24)11-25-19-15-10-14(20)8-9-16(15)22-18(23-19)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=58.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -7.71402  SlogP: 4.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235328  Sterimol/B1: 2.09547  Sterimol/B2: 4.52479  Sterimol/B3: 7.31836
  Sterimol/B4: 8.07194  Sterimol/L: 15.8644 
 
 Surface and Volume Properties
  Accessible surface: 634.334  Positive charged surface: 327.52  Negative charged surface: 297.071  Volume: 343.125
  Hydrophobic surface: 493.16  Hydrophilic surface: 141.174
 
 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.