MMsINC Database Search


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MMsINC code: MMs01265627

Type: Neutral
Formula: C₁₈H₁₁F₆NO₂S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H11F6NO2S/c19-17(20,21)13-8-14(18(22,23)24)10-15(9-13)25-28(26,27)16-6-5-11-3-1-2-4-12(11)7-16/h1-10,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4628 kcal/mol

Physical Properties
Molecular Weight: 419.345 g/mol	logS: -7.0377	SlogP: 6.3012	Reactive groups: 0

Topological Properties
Globularity: 0.24498	Sterimol/B1: 3.10282	Sterimol/B2: 3.86253	Sterimol/B3: 5.48593
Sterimol/B4: 7.76602	Sterimol/L: 13.9742

Surface and Volume Properties
Accessible surface: 567.504	Positive charged surface: 185.347	Negative charged surface: 375.135	Volume: 313.25
Hydrophobic surface: 288.903	Hydrophilic surface: 278.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.