MMsINC Database Search


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

MMsINC code: MMs02154702

Type: Neutral
Formula: C₁₇H₁₇F₂NO₇S

SMILES:

S(=O)(=O)(Nc1c(OC)c(OC)c(OC)cc1C(OC)=O)c1ccc(F)cc1F

InChI:

InChI=1/C17H17F2NO7S/c1-24-12-8-10(17(21)27-4)14(16(26-3)15(12)25-2)20-28(22,23)13-6-5-9(18)7-11(13)19/h5-8,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.509 kcal/mol

Physical Properties
Molecular Weight: 417.385 g/mol	logS: -4.16955	SlogP: 2.578	Reactive groups: 0

Topological Properties
Globularity: 0.359364	Sterimol/B1: 2.6326	Sterimol/B2: 4.08153	Sterimol/B3: 5.10666
Sterimol/B4: 8.69818	Sterimol/L: 13.1282

Surface and Volume Properties
Accessible surface: 588.943	Positive charged surface: 425.795	Negative charged surface: 163.148	Volume: 339.125
Hydrophobic surface: 493.807	Hydrophilic surface: 95.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.