MMsINC Database Search


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

MMsINC code: MMs02720689

Type: Neutral
Formula: C₂₀H₂₁F₂NO₄S

SMILES:

s1c2c(CCCC2)c(C(OC(C)C)=O)c1NC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C20H21F2NO4S/c1-11(2)26-19(25)16-14-8-3-4-9-15(14)28-18(16)23-17(24)12-6-5-7-13(10-12)27-20(21)22/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7901 kcal/mol

Physical Properties
Molecular Weight: 409.453 g/mol	logS: -5.57909	SlogP: 5.46564	Reactive groups: 0

Topological Properties
Globularity: 0.0291737	Sterimol/B1: 2.89644	Sterimol/B2: 3.39607	Sterimol/B3: 3.58567
Sterimol/B4: 9.72175	Sterimol/L: 17.9556

Surface and Volume Properties
Accessible surface: 645.06	Positive charged surface: 373.414	Negative charged surface: 271.647	Volume: 360.75
Hydrophobic surface: 459.571	Hydrophilic surface: 185.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.