MMsINC Database Search


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MMsINC code: MMs02018082

Type: Neutral
Formula: C₁₉H₁₇F₃N₂OS

SMILES:

S(Cc1ccc(cc1)C(F)(F)F)C1=NCCN1C(=O)Cc1ccccc1

InChI:

InChI=1/C19H17F3N2OS/c20-19(21,22)16-8-6-15(7-9-16)13-26-18-23-10-11-24(18)17(25)12-14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2855 kcal/mol

Physical Properties
Molecular Weight: 378.418 g/mol	logS: -5.9897	SlogP: 4.95737	Reactive groups: 0

Topological Properties
Globularity: 0.0917281	Sterimol/B1: 2.29332	Sterimol/B2: 3.61686	Sterimol/B3: 3.62294
Sterimol/B4: 10.0645	Sterimol/L: 16.0172

Surface and Volume Properties
Accessible surface: 627.148	Positive charged surface: 335.018	Negative charged surface: 292.13	Volume: 332.25
Hydrophobic surface: 460.111	Hydrophilic surface: 167.037

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.