MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02150337

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C14H12F3N3O3S/c15-14(16,17)9-1-3-10(4-2-9)19-13(21)20-11-5-7-12(8-6-11)24(18,22)23/h1-8H,(H2,18,22,23)(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9226 kcal/mol

Physical Properties
Molecular Weight: 359.328 g/mol	logS: -4.53521	SlogP: 3.3083	Reactive groups: 0

Topological Properties
Globularity: 0.038892	Sterimol/B1: 2.44285	Sterimol/B2: 3.43112	Sterimol/B3: 3.76619
Sterimol/B4: 4.87918	Sterimol/L: 17.803

Surface and Volume Properties
Accessible surface: 554.432	Positive charged surface: 243.464	Negative charged surface: 310.968	Volume: 279.625
Hydrophobic surface: 259.599	Hydrophilic surface: 294.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02150338
MAYBRIDGE-ZINC01033551