MMsINC Database Search


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

MMsINC code: MMs01468536

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc(F)c(F)cc1)=O

InChI:

InChI=1/C17H16F2N2O5S/c1-21(2)27(24,25)13-6-3-11(4-7-13)17(23)26-10-16(22)20-12-5-8-14(18)15(19)9-12/h3-9H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.935 kcal/mol

Physical Properties
Molecular Weight: 398.386 g/mol	logS: -4.26656	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0238607	Sterimol/B1: 2.38808	Sterimol/B2: 3.0061	Sterimol/B3: 4.4382
Sterimol/B4: 7.1227	Sterimol/L: 20.1333

Surface and Volume Properties
Accessible surface: 639.998	Positive charged surface: 364.515	Negative charged surface: 275.483	Volume: 327.625
Hydrophobic surface: 499.444	Hydrophilic surface: 140.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.