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ASINEX-ZINC01347087

 MMsINC code: MMs00242142
Type: Neutral
Formula: C19H19ClF3N3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2ccncc2)cc1C(F)(F)F
InChI:   InChI=1/C19H19ClF3N3O3S/c20-17-4-3-15(10-16(17)19(21,22)23)30(28,29)26-9-1-2-14(12-26)18(27)25-11-13-5-7-24-8-6-13/h3-8,10,14H,1-2,9,11-12H2,(H,25,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.892 g/mol  logS: -4.08047  SlogP: 4.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513085  Sterimol/B1: 3.00891  Sterimol/B2: 3.78732  Sterimol/B3: 4.16612
  Sterimol/B4: 6.81837  Sterimol/L: 19.9032 
 
 Surface and Volume Properties
  Accessible surface: 675.635  Positive charged surface: 353.311  Negative charged surface: 322.324  Volume: 372.5
  Hydrophobic surface: 469.208  Hydrophilic surface: 206.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.