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ASINEX-ZINC00711832

 MMsINC code: MMs00151835
Type: Neutral
Formula: C13H10ClF3N4O2S
SMILES:   Clc1ccc(cc1NC(=O)CSC=1NC(=O)C=C(N=1)N)C(F)(F)F
InChI:   InChI=1/C13H10ClF3N4O2S/c14-7-2-1-6(13(15,16)17)3-8(7)19-11(23)5-24-12-20-9(18)4-10(22)21-12/h1-4H,5H2,(H,19,23)(H3,18,20,21,22)

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Potential Energy
Epot(MMFF94)=35.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.762 g/mol  logS: -5.54783  SlogP: 2.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149708  Sterimol/B1: 2.64454  Sterimol/B2: 3.36445  Sterimol/B3: 4.84092
  Sterimol/B4: 5.05053  Sterimol/L: 16.6746 
 
 Surface and Volume Properties
  Accessible surface: 565.057  Positive charged surface: 240.301  Negative charged surface: 324.756  Volume: 283.25
  Hydrophobic surface: 228.957  Hydrophilic surface: 336.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.