MMsINC Database Search


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

MMsINC code: MMs02217926

Type: Neutral
Formula: C₁₅H₁₃FN₂O₅S

SMILES:

S(=O)(=O)(NCC(O)=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C15H13FN2O5S/c16-11-3-1-10(2-4-11)15(21)18-12-5-7-13(8-6-12)24(22,23)17-9-14(19)20/h1-8,17H,9H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5411 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -3.48367	SlogP: 1.4409	Reactive groups: 0

Topological Properties
Globularity: 0.0393466	Sterimol/B1: 2.97197	Sterimol/B2: 3.69949	Sterimol/B3: 4.34475
Sterimol/B4: 5.2724	Sterimol/L: 18.0206

Surface and Volume Properties
Accessible surface: 561.676	Positive charged surface: 271.775	Negative charged surface: 289.901	Volume: 285.25
Hydrophobic surface: 334.09	Hydrophilic surface: 227.586

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02217927
NCID-ZINC00841052