MMsINC Database Search


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MMsINC code: MMs02166769

Type: Neutral
Formula: C₂₀H₁₈F₃N₃OS

SMILES:

s1c2c(cc1C(=O)N1CCCN(CC1)c1ncc(cc1)C(F)(F)F)cccc2

InChI:

InChI=1/C20H18F3N3OS/c21-20(22,23)15-6-7-18(24-13-15)25-8-3-9-26(11-10-25)19(27)17-12-14-4-1-2-5-16(14)28-17/h1-2,4-7,12-13H,3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.043 kcal/mol

Physical Properties
Molecular Weight: 405.444 g/mol	logS: -5.2604	SlogP: 4.9791	Reactive groups: 0

Topological Properties
Globularity: 0.0838515	Sterimol/B1: 3.04192	Sterimol/B2: 3.34096	Sterimol/B3: 4.25332
Sterimol/B4: 8.30402	Sterimol/L: 16.6136

Surface and Volume Properties
Accessible surface: 607.426	Positive charged surface: 324.316	Negative charged surface: 277.334	Volume: 342.25
Hydrophobic surface: 454.197	Hydrophilic surface: 153.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.