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ASINEX-ZINC00815488

 MMsINC code: MMs00178435
Type: Neutral
Formula: C17H13ClFN3O3S2
SMILES:   Clc1cccc(F)c1CC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H13ClFN3O3S2/c18-14-2-1-3-15(19)13(14)10-16(23)21-11-4-6-12(7-5-11)27(24,25)22-17-20-8-9-26-17/h1-9H,10H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=59.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.892 g/mol  logS: -5.57882  SlogP: 3.91757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645854  Sterimol/B1: 4.1088  Sterimol/B2: 4.3502  Sterimol/B3: 4.55054
  Sterimol/B4: 5.29233  Sterimol/L: 18.1372 
 
 Surface and Volume Properties
  Accessible surface: 622.223  Positive charged surface: 296.376  Negative charged surface: 325.847  Volume: 337.375
  Hydrophobic surface: 473.433  Hydrophilic surface: 148.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.