MMsINC Database Search


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MMsINC code: MMs00235832

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₂S₂

SMILES:

s1c2c(nc1C1CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC1)cccc2

InChI:

InChI=1/C19H17F3N2O2S2/c20-19(21,22)14-5-1-4-8-17(14)28(25,26)24-11-9-13(10-12-24)18-23-15-6-2-3-7-16(15)27-18/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5591 kcal/mol

Physical Properties
Molecular Weight: 426.483 g/mol	logS: -5.12823	SlogP: 5.1949	Reactive groups: 0

Topological Properties
Globularity: 0.0530144	Sterimol/B1: 2.56456	Sterimol/B2: 3.57511	Sterimol/B3: 3.70217
Sterimol/B4: 7.80134	Sterimol/L: 17.8293

Surface and Volume Properties
Accessible surface: 588.562	Positive charged surface: 287.32	Negative charged surface: 301.243	Volume: 351.75
Hydrophobic surface: 442.347	Hydrophilic surface: 146.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.