MMsINC Database Search


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MMsINC code: MMs01595921

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂S

SMILES:

s1cccc1\C=C\C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F

InChI:

InChI=1/C18H17F3N2O2S/c19-18(20,21)13-3-5-16(23-7-9-25-10-8-23)15(12-13)22-17(24)6-4-14-2-1-11-26-14/h1-6,11-12H,7-10H2,(H,22,24)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.112 kcal/mol

Physical Properties
Molecular Weight: 382.406 g/mol	logS: -4.9428	SlogP: 4.5669	Reactive groups: 0

Topological Properties
Globularity: 0.0587033	Sterimol/B1: 3.62393	Sterimol/B2: 3.63898	Sterimol/B3: 5.04225
Sterimol/B4: 6.93575	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 614.581	Positive charged surface: 312.688	Negative charged surface: 301.893	Volume: 326.25
Hydrophobic surface: 451.795	Hydrophilic surface: 162.786

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.