MMsINC Database Search


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

MMsINC code: MMs01467384

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₅S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)Nc1ccccc1)=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H17F3N2O5S/c19-18(20,21)13-5-4-8-15(11-13)29(26,27)22-10-9-17(25)28-12-16(24)23-14-6-2-1-3-7-14/h1-8,11,22H,9-10,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1271 kcal/mol

Physical Properties
Molecular Weight: 430.403 g/mol	logS: -4.56593	SlogP: 2.8672	Reactive groups: 1

Topological Properties
Globularity: 0.0391773	Sterimol/B1: 3.42461	Sterimol/B2: 4.83053	Sterimol/B3: 5.00313
Sterimol/B4: 5.37479	Sterimol/L: 20.0825

Surface and Volume Properties
Accessible surface: 677.092	Positive charged surface: 325.432	Negative charged surface: 351.66	Volume: 349.625
Hydrophobic surface: 406.425	Hydrophilic surface: 270.667

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: no related molecules available.