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ASINEX-ZINC01379022

 MMsINC code: MMs00251866
Type: Neutral
Formula: C18H13ClFN3O2S
SMILES:   Clc1ccccc1NC(=O)c1sc(nc1C)NC(=O)c1ccccc1F
InChI:   InChI=1/C18H13ClFN3O2S/c1-10-15(17(25)22-14-9-5-3-7-12(14)19)26-18(21-10)23-16(24)11-6-2-4-8-13(11)20/h2-9H,1H3,(H,22,25)(H,21,23,24)

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Potential Energy
Epot(MMFF94)=84.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.838 g/mol  logS: -6.29181  SlogP: 4.74862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778582  Sterimol/B1: 2.24002  Sterimol/B2: 2.89241  Sterimol/B3: 3.03846
  Sterimol/B4: 8.79177  Sterimol/L: 19.5701 
 
 Surface and Volume Properties
  Accessible surface: 610.734  Positive charged surface: 293.161  Negative charged surface: 317.573  Volume: 328.5
  Hydrophobic surface: 522.149  Hydrophilic surface: 88.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.