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ASINEX-ZINC04595284

 MMsINC code: MMs00354367
Type: Neutral
Formula: C15H12ClF3N2O4S
SMILES:   ClC(F)C(S(=O)(=O)c1cc([N+](=O)[O-])c(Nc2ccc(cc2)C)cc1)(F)F
InChI:   InChI=1/C15H12ClF3N2O4S/c1-9-2-4-10(5-3-9)20-12-7-6-11(8-13(12)21(22)23)26(24,25)15(18,19)14(16)17/h2-8,14,20H,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=117.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.784 g/mol  logS: -6.13904  SlogP: 5.38752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093379  Sterimol/B1: 3.37861  Sterimol/B2: 3.76188  Sterimol/B3: 5.15552
  Sterimol/B4: 6.33303  Sterimol/L: 15.7357 
 
 Surface and Volume Properties
  Accessible surface: 564.225  Positive charged surface: 205.198  Negative charged surface: 359.027  Volume: 307.625
  Hydrophobic surface: 290.678  Hydrophilic surface: 273.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.