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ASINEX-ZINC00411643

 MMsINC code: MMs00129167
Type: Neutral
Formula: C14H8ClN5OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncnc3[nH]cnc13)cccc2
InChI:   InChI=1/C14H8ClN5OS/c15-9-7-3-1-2-4-8(7)22-11(9)14(21)20-13-10-12(17-5-16-10)18-6-19-13/h1-6H,(H2,16,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=55.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.771 g/mol  logS: -6.14083  SlogP: 3.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11235e-07  Sterimol/B1: 2.18462  Sterimol/B2: 2.18538  Sterimol/B3: 4.72425
  Sterimol/B4: 4.83255  Sterimol/L: 16.409 
 
 Surface and Volume Properties
  Accessible surface: 516.645  Positive charged surface: 289.557  Negative charged surface: 221.552  Volume: 269.875
  Hydrophobic surface: 365.31  Hydrophilic surface: 151.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.