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PUBCHEM-ZINC06088191

 MMsINC code: MMs03534180
Type: Neutral
Formula: C16H9Cl2F3N2O2S
SMILES:   Clc1ccc(cc1N\C=C(/S(=O)(=O)c1ccc(Cl)cc1)\C#N)C(F)(F)F
InChI:   InChI=1/C16H9Cl2F3N2O2S/c17-11-2-4-12(5-3-11)26(24,25)13(8-22)9-23-15-7-10(16(19,20)21)1-6-14(15)18/h1-7,9,23H/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.226 g/mol  logS: -6.35699  SlogP: 5.57448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797142  Sterimol/B1: 4.08089  Sterimol/B2: 4.9072  Sterimol/B3: 4.94642
  Sterimol/B4: 5.03613  Sterimol/L: 16.2881 
 
 Surface and Volume Properties
  Accessible surface: 597.626  Positive charged surface: 152.95  Negative charged surface: 444.676  Volume: 317.5
  Hydrophobic surface: 375.317  Hydrophilic surface: 222.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.