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KEYORGANICS-ZINC01401340

 MMsINC code: MMs02106689
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4966 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: 0.128774  Sterimol/B1: 2.98653  Sterimol/B2: 3.324  Sterimol/B3: 5.52659
  Sterimol/B4: 7.18497  Sterimol/L: 17.5635 
 
 Surface and Volume Properties
  Accessible surface: 626.669  Positive charged surface: 268.24  Negative charged surface: 358.429  Volume: 343.5
  Hydrophobic surface: 456.189  Hydrophilic surface: 170.48
 
 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.