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CHEMDIV-ZINC06227004

 MMsINC code: MMs00998200
Type: Neutral
Formula: C19H14ClN5OS
SMILES:   Clc1ccccc1C(=O)n1nc(nc1NCc1sccc1)-c1cccnc1
InChI:   InChI=1/C19H14ClN5OS/c20-16-8-2-1-7-15(16)18(26)25-19(22-12-14-6-4-10-27-14)23-17(24-25)13-5-3-9-21-11-13/h1-11H,12H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=109.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.874 g/mol  logS: -6.16718  SlogP: 4.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235322  Sterimol/B1: 3.34713  Sterimol/B2: 3.8634  Sterimol/B3: 4.43999
  Sterimol/B4: 10.0051  Sterimol/L: 16.1916 
 
 Surface and Volume Properties
  Accessible surface: 643.079  Positive charged surface: 336.797  Negative charged surface: 306.282  Volume: 345
  Hydrophobic surface: 558.28  Hydrophilic surface: 84.799
 
 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.