MMsINC Database Search


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

MMsINC code: MMs03072474

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c(nc(cc2C(O)=O)-c2cc(F)c(F)cc2)cc1

InChI:

InChI=1/C18H14F2N2O4S/c1-22(2)27(25,26)11-4-6-16-12(8-11)13(18(23)24)9-17(21-16)10-3-5-14(19)15(20)7-10/h3-9H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5034 kcal/mol

Physical Properties
Molecular Weight: 392.382 g/mol	logS: -4.84152	SlogP: 3.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0395086	Sterimol/B1: 2.44094	Sterimol/B2: 4.6895	Sterimol/B3: 5.15935
Sterimol/B4: 5.4902	Sterimol/L: 17.2358

Surface and Volume Properties
Accessible surface: 583.866	Positive charged surface: 308.714	Negative charged surface: 264.081	Volume: 323.25
Hydrophobic surface: 424.512	Hydrophilic surface: 159.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03072475
PUBCHEM-ZINC03757954