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ASINEX-ZINC01791418

 MMsINC code: MMs00257544
Type: Neutral
Formula: C15H10ClN3OS
SMILES:   Clc1ccccc1-c1nc(sc1)NC(=O)c1ccncc1
InChI:   InChI=1/C15H10ClN3OS/c16-12-4-2-1-3-11(12)13-9-21-15(18-13)19-14(20)10-5-7-17-8-6-10/h1-9H,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=72.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.784 g/mol  logS: -4.69757  SlogP: 4.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49683e-07  Sterimol/B1: 2.18349  Sterimol/B2: 2.18651  Sterimol/B3: 4.16977
  Sterimol/B4: 4.7515  Sterimol/L: 17.0735 
 
 Surface and Volume Properties
  Accessible surface: 520.614  Positive charged surface: 270.293  Negative charged surface: 250.321  Volume: 273.75
  Hydrophobic surface: 452.267  Hydrophilic surface: 68.347
 
 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.