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KEYORGANICS-ZINC01382323

 MMsINC code: MMs02094106
Type: Neutral
Formula: C19H13Cl2F3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1)C(F)(F)F
InChI:   InChI=1/C19H13Cl2F3N2O3S/c1-11-8-13(20)2-7-17(11)26-30(27,28)15-5-3-14(4-6-15)29-18-16(21)9-12(10-25-18)19(22,23)24/h2-10,26H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.29 g/mol  logS: -6.56815  SlogP: 6.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894264  Sterimol/B1: 2.3149  Sterimol/B2: 4.758  Sterimol/B3: 6.29458
  Sterimol/B4: 6.40863  Sterimol/L: 17.3138 
 
 Surface and Volume Properties
  Accessible surface: 666.266  Positive charged surface: 245.806  Negative charged surface: 420.46  Volume: 363.5
  Hydrophobic surface: 480.406  Hydrophilic surface: 185.86
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.