MMsINC Database Search


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

MMsINC code: MMs01322599

Type: Neutral
Formula: C₁₆H₁₆F₂N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C16H16F2N2O4S/c17-16(18)24-13-3-1-2-12(10-13)15(21)20-9-8-11-4-6-14(7-5-11)25(19,22)23/h1-7,10,16H,8-9H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2058 kcal/mol

Physical Properties
Molecular Weight: 370.376 g/mol	logS: -3.72124	SlogP: 2.32777	Reactive groups: 0

Topological Properties
Globularity: 0.0292793	Sterimol/B1: 2.54381	Sterimol/B2: 3.61337	Sterimol/B3: 3.62326
Sterimol/B4: 5.27319	Sterimol/L: 20.6279

Surface and Volume Properties
Accessible surface: 599.998	Positive charged surface: 302.661	Negative charged surface: 297.337	Volume: 307
Hydrophobic surface: 340.263	Hydrophilic surface: 259.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01322600
ENAMINE-ZINC03237194