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ASINEX-ZINC00717103

 MMsINC code: MMs00153034
Type: Neutral
Formula: C18H13ClN4OS
SMILES:   Clc1ccc(NC(=O)Cn2c3c(nc2-c2scnc2)cccc3)cc1
InChI:   InChI=1/C18H13ClN4OS/c19-12-5-7-13(8-6-12)21-17(24)10-23-15-4-2-1-3-14(15)22-18(23)16-9-20-11-25-16/h1-9,11H,10H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=79.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.848 g/mol  logS: -5.9534  SlogP: 4.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120873  Sterimol/B1: 2.91855  Sterimol/B2: 3.54588  Sterimol/B3: 4.34716
  Sterimol/B4: 10.0026  Sterimol/L: 15.4665 
 
 Surface and Volume Properties
  Accessible surface: 587.275  Positive charged surface: 318.878  Negative charged surface: 268.397  Volume: 322.25
  Hydrophobic surface: 486.941  Hydrophilic surface: 100.334
 
 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.