MMsINC Database Search


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MMsINC code: MMs02094786

Type: Neutral
Formula: C₂₂H₁₆F₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(F)(F)F)c1c
cccc1

InChI:

InChI=1/C22H16F6N2O3S/c23-21(24,25)15-6-4-8-17(12-15)29-20(31)14-30(34(32,33)19-10-2-1-3-11-19)18-9-5-7-16(13-18)22(26,27)28/h1-13H,14H2,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.776 kcal/mol

Physical Properties
Molecular Weight: 502.435 g/mol	logS: -7.23183	SlogP: 6.1812	Reactive groups: 0

Topological Properties
Globularity: 0.127316	Sterimol/B1: 2.93386	Sterimol/B2: 3.78581	Sterimol/B3: 5.11465
Sterimol/B4: 10.0046	Sterimol/L: 16.7299

Surface and Volume Properties
Accessible surface: 687.114	Positive charged surface: 243.389	Negative charged surface: 443.726	Volume: 391.75
Hydrophobic surface: 403.456	Hydrophilic surface: 283.658

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.