MMsINC Database Search


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MMsINC code: MMs02766161

Type: Neutral
Formula: C₁₈H₁₃F₃N₂OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1c2ncccc2ccc1

InChI:

InChI=1/C18H13F3N2OS/c19-18(20,21)13-6-2-7-14(10-13)23-16(24)11-25-15-8-1-4-12-5-3-9-22-17(12)15/h1-10H,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.631 kcal/mol

Physical Properties
Molecular Weight: 362.375 g/mol	logS: -6.0478	SlogP: 5.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0160678	Sterimol/B1: 2.54735	Sterimol/B2: 2.54871	Sterimol/B3: 3.97331
Sterimol/B4: 7.20652	Sterimol/L: 18.7246

Surface and Volume Properties
Accessible surface: 580.238	Positive charged surface: 278.527	Negative charged surface: 296.176	Volume: 306.875
Hydrophobic surface: 390.086	Hydrophilic surface: 190.152

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.