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ASINEX-ZINC01167852

 MMsINC code: MMs00229973
Type: Neutral
Formula: C19H12ClN3OS
SMILES:   Clc1ccc(NC(=O)c2cccnc2)cc1-c1sc2c(n1)cccc2
InChI:   InChI=1/C19H12ClN3OS/c20-15-8-7-13(22-18(24)12-4-3-9-21-11-12)10-14(15)19-23-16-5-1-2-6-17(16)25-19/h1-11H,(H,22,24)

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Potential Energy
Epot(MMFF94)=97.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.844 g/mol  logS: -6.20179  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995898  Sterimol/B1: 2.67982  Sterimol/B2: 2.7449  Sterimol/B3: 3.93321
  Sterimol/B4: 7.17193  Sterimol/L: 18.3915 
 
 Surface and Volume Properties
  Accessible surface: 586.128  Positive charged surface: 311.465  Negative charged surface: 274.663  Volume: 321.75
  Hydrophobic surface: 516.187  Hydrophilic surface: 69.941
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.