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IFLAB-ZINC04341646

 MMsINC code: MMs02045171
Type: Neutral
Formula: C18H18ClN5OS
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C18H18ClN5OS/c19-12-5-7-14(8-6-12)24-17-15(9-22-24)18(21-11-20-17)26-10-16(25)23-13-3-1-2-4-13/h5-9,11,13H,1-4,10H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=79.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.895 g/mol  logS: -6.24827  SlogP: 3.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208455  Sterimol/B1: 3.05871  Sterimol/B2: 3.20128  Sterimol/B3: 3.87555
  Sterimol/B4: 5.51842  Sterimol/L: 22.0939 
 
 Surface and Volume Properties
  Accessible surface: 655.208  Positive charged surface: 399.931  Negative charged surface: 249.901  Volume: 348.625
  Hydrophobic surface: 520.683  Hydrophilic surface: 134.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.