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IFLAB-ZINC04749985

 MMsINC code: MMs02064404
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1ccccc1Cc1sc(nc1)NC(=O)CNCc1ccccc1
InChI:   InChI=1/C19H18ClN3OS/c20-17-9-5-4-8-15(17)10-16-12-22-19(25-16)23-18(24)13-21-11-14-6-2-1-3-7-14/h1-9,12,21H,10-11,13H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=80.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -5.28332  SlogP: 4.38197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521208  Sterimol/B1: 3.12527  Sterimol/B2: 3.51208  Sterimol/B3: 4.3543
  Sterimol/B4: 5.86152  Sterimol/L: 19.3053 
 
 Surface and Volume Properties
  Accessible surface: 645.693  Positive charged surface: 364.985  Negative charged surface: 280.708  Volume: 344.125
  Hydrophobic surface: 556.234  Hydrophilic surface: 89.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.