MMsINC Database Search


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

MMsINC code: MMs01658627

Type: Neutral
Formula: C₁₇H₁₇FN₂O₆S

SMILES:

S(=O)(=O)(N)c1cc(C(OCC(=O)Nc2cc(F)c(cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C17H17FN2O6S/c1-10-3-4-11(7-14(10)18)20-16(21)9-26-17(22)13-8-12(27(19,23)24)5-6-15(13)25-2/h3-8H,9H2,1-2H3,(H,20,21)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2857 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -4.49548	SlogP: 1.58562	Reactive groups: 0

Topological Properties
Globularity: 0.0236308	Sterimol/B1: 2.70423	Sterimol/B2: 3.55954	Sterimol/B3: 4.96286
Sterimol/B4: 6.74901	Sterimol/L: 17.8213

Surface and Volume Properties
Accessible surface: 647.736	Positive charged surface: 388.685	Negative charged surface: 259.051	Volume: 332.625
Hydrophobic surface: 433.111	Hydrophilic surface: 214.625

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

MMs01658628
ENAMINE-ZINC06120537