MMsINC Database Search


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

MMsINC code: MMs01035629

Type: Ionized
Formula: C₂₀H₁₄F₂NO₄S-

SMILES:

s1c(cc(NC(=O)c2c(F)cccc2F)c1C(=O)[O-])-c1ccc(OCC)cc1

InChI:

InChI=1/C20H15F2NO4S/c1-2-27-12-8-6-11(7-9-12)16-10-15(18(28-16)20(25)26)23-19(24)17-13(21)4-3-5-14(17)22/h3-10H,2H2,1H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5629 kcal/mol

Physical Properties
Molecular Weight: 402.397 g/mol	logS: -6.75412	SlogP: 3.7078	Reactive groups: 0

Topological Properties
Globularity: 0.0217509	Sterimol/B1: 3.05816	Sterimol/B2: 3.25253	Sterimol/B3: 3.41821
Sterimol/B4: 7.46942	Sterimol/L: 20.2647

Surface and Volume Properties
Accessible surface: 641.965	Positive charged surface: 310.169	Negative charged surface: 331.797	Volume: 341.375
Hydrophobic surface: 505.768	Hydrophilic surface: 136.197

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:

MMs01035628
CHEMDIV-ZINC06808148