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IFLAB-ZINC04341694

 MMsINC code: MMs02045204
Type: Neutral
Formula: C19H14ClN5OS
SMILES:   Clc1cc(-n2ncc3c2ncnc3SCC(=O)Nc2ccccc2)ccc1
InChI:   InChI=1/C19H14ClN5OS/c20-13-5-4-8-15(9-13)25-18-16(10-23-25)19(22-12-21-18)27-11-17(26)24-14-6-2-1-3-7-14/h1-10,12H,11H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=100.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.874 g/mol  logS: -7.11621  SlogP: 4.1997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804436  Sterimol/B1: 2.74667  Sterimol/B2: 2.78772  Sterimol/B3: 3.50394
  Sterimol/B4: 5.46324  Sterimol/L: 21.5666 
 
 Surface and Volume Properties
  Accessible surface: 646.795  Positive charged surface: 351.635  Negative charged surface: 290.019  Volume: 349.5
  Hydrophobic surface: 513.518  Hydrophilic surface: 133.277
 
 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.