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CHEMDIV-ZINC06938086

 MMsINC code: MMs01065309
Type: Neutral
Formula: C19H16ClN3OS
SMILES:   Clc1cc(ccc1)CNC(=O)c1cnc(SC)nc1-c1ccccc1
InChI:   InChI=1/C19H16ClN3OS/c1-25-19-22-12-16(17(23-19)14-7-3-2-4-8-14)18(24)21-11-13-6-5-9-15(20)10-13/h2-10,12H,11H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=68.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.876 g/mol  logS: -6.95438  SlogP: 4.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801364  Sterimol/B1: 2.39884  Sterimol/B2: 3.43583  Sterimol/B3: 4.87918
  Sterimol/B4: 11.5283  Sterimol/L: 15.2294 
 
 Surface and Volume Properties
  Accessible surface: 635.463  Positive charged surface: 331.224  Negative charged surface: 302.298  Volume: 337
  Hydrophobic surface: 536.826  Hydrophilic surface: 98.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.