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ENAMINE-ZINC03472392

 MMsINC code: MMs01461837
Type: Neutral
Formula: C17H16ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NCc2ccccc2)n1N
InChI:   InChI=1/C17H16ClN5OS/c18-14-8-4-7-13(9-14)16-21-22-17(23(16)19)25-11-15(24)20-10-12-5-2-1-3-6-12/h1-9H,10-11,19H2,(H,20,24)

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Potential Energy
Epot(MMFF94)=75.4689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.868 g/mol  logS: -6.94687  SlogP: 2.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224242  Sterimol/B1: 3.05953  Sterimol/B2: 3.58114  Sterimol/B3: 3.84229
  Sterimol/B4: 5.581  Sterimol/L: 20.8239 
 
 Surface and Volume Properties
  Accessible surface: 645.567  Positive charged surface: 318.927  Negative charged surface: 326.64  Volume: 333
  Hydrophobic surface: 467.275  Hydrophilic surface: 178.292
 
 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.