MMsINC Database Search


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

MMsINC code: MMs00283538

Type: Ionized
Formula: C₂₀H₁₄FN₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H15FN2O5S/c21-14-8-10-15(11-9-14)23-29(27,28)16-5-3-4-13(12-16)19(24)22-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7377 kcal/mol

Physical Properties
Molecular Weight: 413.405 g/mol	logS: -5.54154	SlogP: 2.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0858765	Sterimol/B1: 2.93569	Sterimol/B2: 5.15557	Sterimol/B3: 5.19227
Sterimol/B4: 5.39601	Sterimol/L: 17.6556

Surface and Volume Properties
Accessible surface: 617.476	Positive charged surface: 279.061	Negative charged surface: 338.414	Volume: 350.25
Hydrophobic surface: 425.966	Hydrophilic surface: 191.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00283537
ASINEX-ZINC03015217