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IBS-ZINC00569321

 MMsINC code: MMs01755310
Type: Neutral
Formula: C13H7Cl2N3OS
SMILES:   Clc1ncccc1C(=O)Nc1sc2cc(Cl)ccc2n1
InChI:   InChI=1/C13H7Cl2N3OS/c14-7-3-4-9-10(6-7)20-13(17-9)18-12(19)8-2-1-5-16-11(8)15/h1-6H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=61.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.191 g/mol  logS: -5.16342  SlogP: 4.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80293e-07  Sterimol/B1: 2.1766  Sterimol/B2: 2.1934  Sterimol/B3: 2.89024
  Sterimol/B4: 6.24221  Sterimol/L: 17.2899 
 
 Surface and Volume Properties
  Accessible surface: 499.414  Positive charged surface: 211.884  Negative charged surface: 287.53  Volume: 257.375
  Hydrophobic surface: 410.595  Hydrophilic surface: 88.819
 
 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.