MMsINC Database Search


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MMsINC code: MMs03639029

Type: Neutral
Formula: C₁₃H₉F₆NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C13H9F6NO2S2/c14-12(15,16)9-4-8(5-10(6-9)13(17,18)19)7-20-24(21,22)11-2-1-3-23-11/h1-6,20H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1055 kcal/mol

Physical Properties
Molecular Weight: 389.34 g/mol	logS: -5.06887	SlogP: 5.1536	Reactive groups: 0

Topological Properties
Globularity: 0.0735223	Sterimol/B1: 3.73331	Sterimol/B2: 4.08734	Sterimol/B3: 4.13312
Sterimol/B4: 5.59377	Sterimol/L: 14.5957

Surface and Volume Properties
Accessible surface: 541.737	Positive charged surface: 143.979	Negative charged surface: 397.758	Volume: 271.875
Hydrophobic surface: 248.973	Hydrophilic surface: 292.764

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.