MMsINC Database Search


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MMsINC code: MMs00252607

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cccc3)CC1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C19H18F3N3O2S/c20-19(21,22)15-5-1-4-8-18(15)28(26,27)24-11-9-14(10-12-24)25-13-23-16-6-2-3-7-17(16)25/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8603 kcal/mol

Physical Properties
Molecular Weight: 409.432 g/mol	logS: -5.01542	SlogP: 4.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0463682	Sterimol/B1: 2.88406	Sterimol/B2: 3.41037	Sterimol/B3: 3.9024
Sterimol/B4: 6.35745	Sterimol/L: 17.9748

Surface and Volume Properties
Accessible surface: 591.841	Positive charged surface: 304.622	Negative charged surface: 287.218	Volume: 341.125
Hydrophobic surface: 442.796	Hydrophilic surface: 149.045

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.