MMsINC Database Search


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

MMsINC code: MMs02609866

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ncccc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H12F3N3O2S/c1-11-22-10-15(16(23-11)14-7-2-3-8-21-14)26(24,25)13-6-4-5-12(9-13)17(18,19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7212 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -4.40697	SlogP: 4.01012	Reactive groups: 0

Topological Properties
Globularity: 0.242763	Sterimol/B1: 2.69618	Sterimol/B2: 4.19474	Sterimol/B3: 5.88747
Sterimol/B4: 7.27506	Sterimol/L: 13.2086

Surface and Volume Properties
Accessible surface: 533.814	Positive charged surface: 262.298	Negative charged surface: 271.516	Volume: 306.25
Hydrophobic surface: 339.26	Hydrophilic surface: 194.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.