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ASINEX-ZINC00342463

 MMsINC code: MMs00121299
Type: Neutral
Formula: C14H8ClFN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1cccnc1)cc(F)cc2
InChI:   InChI=1/C14H8ClFN2OS/c15-12-10-4-3-8(16)6-11(10)20-13(12)14(19)18-9-2-1-5-17-7-9/h1-7H,(H,18,19)

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Potential Energy
Epot(MMFF94)=65.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.748 g/mol  logS: -4.77935  SlogP: 4.3411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010769  Sterimol/B1: 2.1036  Sterimol/B2: 3.12915  Sterimol/B3: 3.75077
  Sterimol/B4: 4.91748  Sterimol/L: 16.3799 
 
 Surface and Volume Properties
  Accessible surface: 481.4  Positive charged surface: 234.092  Negative charged surface: 242.753  Volume: 251.375
  Hydrophobic surface: 432.98  Hydrophilic surface: 48.42
 
 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.