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ASINEX-ZINC00791097

 MMsINC code: MMs00164863
Type: Neutral
Formula: C18H14ClN3OS
SMILES:   Clc1cccc(N2CC(=O)C(c3sc4c(n3)cccc4)=C2N)c1C
InChI:   InChI=1/C18H14ClN3OS/c1-10-11(19)5-4-7-13(10)22-9-14(23)16(17(22)20)18-21-12-6-2-3-8-15(12)24-18/h2-8H,9,20H2,1H3

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Potential Energy
Epot(MMFF94)=93.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.849 g/mol  logS: -5.30035  SlogP: 3.97472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0777474  Sterimol/B1: 2.25134  Sterimol/B2: 4.52266  Sterimol/B3: 4.56094
  Sterimol/B4: 6.20095  Sterimol/L: 17.1351 
 
 Surface and Volume Properties
  Accessible surface: 561.242  Positive charged surface: 284.715  Negative charged surface: 276.527  Volume: 316.125
  Hydrophobic surface: 452.378  Hydrophilic surface: 108.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.