MMsINC Database Search


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

MMsINC code: MMs02909895

Type: Neutral
Formula: C₁₅H₉ClF₃N₃O₉S₂

SMILES:

Clc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)CS(=O)(=O)c1ccc([N+](=O)[
O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C15H9ClF3N3O9S2/c16-10-3-2-9(33(30,31)15(17,18)19)6-11(10)20-14(23)7-32(28,29)13-4-1-8(21(24)25)5-12(13)22(26)27/h1-6H,7H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.417 kcal/mol

Physical Properties
Molecular Weight: 531.828 g/mol	logS: -7.11639	SlogP: 3.2822	Reactive groups: 0

Topological Properties
Globularity: 0.0653987	Sterimol/B1: 2.36676	Sterimol/B2: 4.50081	Sterimol/B3: 6.29101
Sterimol/B4: 6.62032	Sterimol/L: 18.5684

Surface and Volume Properties
Accessible surface: 653.104	Positive charged surface: 163.733	Negative charged surface: 489.371	Volume: 353.5
Hydrophobic surface: 278.762	Hydrophilic surface: 374.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.