MMsINC Database Search


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

MMsINC code: MMs02999676

Type: Neutral
Formula: C₁₉H₁₃ClF₃N₃O₃S

SMILES:

Clc1cc(cnc1\C(=N/OS(=O)(=O)c1ccc(cc1)C)\c1cccnc1)C(F)(F)F

InChI:

InChI=1/C19H13ClF3N3O3S/c1-12-4-6-15(7-5-12)30(27,28)29-26-17(13-3-2-8-24-10-13)18-16(20)9-14(11-25-18)19(21,22)23/h2-11H,1H3/b26-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.609 kcal/mol

Physical Properties
Molecular Weight: 455.844 g/mol	logS: -5.63359	SlogP: 4.92662	Reactive groups: 0

Topological Properties
Globularity: 0.133182	Sterimol/B1: 2.1598	Sterimol/B2: 5.32507	Sterimol/B3: 6.44321
Sterimol/B4: 7.98009	Sterimol/L: 16.0609

Surface and Volume Properties
Accessible surface: 662.769	Positive charged surface: 285.702	Negative charged surface: 377.067	Volume: 358.75
Hydrophobic surface: 467.096	Hydrophilic surface: 195.673

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.