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PUBCHEM-ZINC06191050

 MMsINC code: MMs03591282
Type: Neutral
Formula: C16H9Cl2F2NO3S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)\C(=C/c1ccc(OC(F)F)cc1)\C#N
InChI:   InChI=1/C16H9Cl2F2NO3S/c17-11-3-6-14(18)15(8-11)25(22,23)13(9-21)7-10-1-4-12(5-2-10)24-16(19)20/h1-8,16H/b13-7-

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Potential Energy
Epot(MMFF94)=92.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.22 g/mol  logS: -5.84504  SlogP: 5.35308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125795  Sterimol/B1: 3.14895  Sterimol/B2: 3.86698  Sterimol/B3: 4.52063
  Sterimol/B4: 5.77885  Sterimol/L: 16.1374 
 
 Surface and Volume Properties
  Accessible surface: 556.765  Positive charged surface: 208.734  Negative charged surface: 348.031  Volume: 306.875
  Hydrophobic surface: 366.509  Hydrophilic surface: 190.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.