MMsINC Database Search


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

MMsINC code: MMs01529152

Type: Ionized
Formula: C₁₅H₁₀F₃N₂O₆S₂-

SMILES:

S(CC(=O)[O-])c1ccc(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)cc1[N+](=O)[
O-]

InChI:

InChI=1/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8677 kcal/mol

Physical Properties
Molecular Weight: 435.379 g/mol	logS: -6.17119	SlogP: 2.5679	Reactive groups: 0

Topological Properties
Globularity: 0.208625	Sterimol/B1: 2.51332	Sterimol/B2: 4.61922	Sterimol/B3: 6.29218
Sterimol/B4: 6.97174	Sterimol/L: 14.9698

Surface and Volume Properties
Accessible surface: 591.683	Positive charged surface: 174.773	Negative charged surface: 416.91	Volume: 319.625
Hydrophobic surface: 213.511	Hydrophilic surface: 378.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01529151
ENAMINE-ZINC03888054