MMsINC Database Search


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MMsINC code: MMs02633117

Type: Neutral
Formula: C₁₇H₁₁F₃N₂OS

SMILES:

s1c(C(F)(F)F)c(cc1C(=O)Nc1ncccc1)-c1ccccc1

InChI:

InChI=1/C17H11F3N2OS/c18-17(19,20)15-12(11-6-2-1-3-7-11)10-13(24-15)16(23)22-14-8-4-5-9-21-14/h1-10H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7016 kcal/mol

Physical Properties
Molecular Weight: 348.348 g/mol	logS: -5.85051	SlogP: 5.3927	Reactive groups: 0

Topological Properties
Globularity: 0.023426	Sterimol/B1: 2.87677	Sterimol/B2: 2.94565	Sterimol/B3: 3.13552
Sterimol/B4: 6.62196	Sterimol/L: 17.3571

Surface and Volume Properties
Accessible surface: 545.75	Positive charged surface: 249.108	Negative charged surface: 296.642	Volume: 291.875
Hydrophobic surface: 403.031	Hydrophilic surface: 142.719

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.