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ASINEX-ZINC00360372

 MMsINC code: MMs00124128
Type: Neutral
Formula: C13H7Cl2N3OS
SMILES:   Clc1c2nc(sc2ccc1Cl)NC(=O)c1cccnc1
InChI:   InChI=1/C13H7Cl2N3OS/c14-8-3-4-9-11(10(8)15)17-13(20-9)18-12(19)7-2-1-5-16-6-7/h1-6H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=65.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.191 g/mol  logS: -4.85216  SlogP: 4.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.78903e-07  Sterimol/B1: 2.17987  Sterimol/B2: 2.19013  Sterimol/B3: 3.358
  Sterimol/B4: 5.76088  Sterimol/L: 17.0336 
 
 Surface and Volume Properties
  Accessible surface: 498.583  Positive charged surface: 230.365  Negative charged surface: 268.217  Volume: 257.25
  Hydrophobic surface: 413.443  Hydrophilic surface: 85.14
 
 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.