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ASINEX-ZINC00899159

 MMsINC code: MMs00212027
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1cccc(NC(=O)c2sc3nc4cc(ccc4cc3c2N)C)c1C
InChI:   InChI=1/C20H16ClN3OS/c1-10-6-7-12-9-13-17(22)18(26-20(13)24-16(12)8-10)19(25)23-15-5-3-4-14(21)11(15)2/h3-9H,22H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=95.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -7.45082  SlogP: 5.55424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943756  Sterimol/B1: 2.52785  Sterimol/B2: 2.99938  Sterimol/B3: 3.11902
  Sterimol/B4: 6.04339  Sterimol/L: 19.7321 
 
 Surface and Volume Properties
  Accessible surface: 612.793  Positive charged surface: 298.134  Negative charged surface: 304.585  Volume: 340.75
  Hydrophobic surface: 515.339  Hydrophilic surface: 97.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.