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KEYORGANICS-ZINC01401341

 MMsINC code: MMs02106690
Type: Neutral
Formula: C18H16ClF3N2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C18H16ClF3N2O3S/c19-13-6-8-15(9-7-13)28(26,27)24-10-2-5-16(24)17(25)23-14-4-1-3-12(11-14)18(20,21)22/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.85 g/mol  logS: -5.63809  SlogP: 4.4621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928998  Sterimol/B1: 3.35514  Sterimol/B2: 4.47269  Sterimol/B3: 4.50888
  Sterimol/B4: 8.15908  Sterimol/L: 15.1289 
 
 Surface and Volume Properties
  Accessible surface: 614.987  Positive charged surface: 263.339  Negative charged surface: 351.647  Volume: 343.625
  Hydrophobic surface: 441.864  Hydrophilic surface: 173.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.