MMsINC Database Search


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

MMsINC code: MMs01587375

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅S

SMILES:

s1c(ccc1C)C(OCC(=O)Nc1cc(ccc1OCCOC)C(F)(F)F)=O

InChI:

InChI=1/C18H18F3NO5S/c1-11-3-6-15(28-11)17(24)27-10-16(23)22-13-9-12(18(19,20)21)4-5-14(13)26-8-7-25-2/h3-6,9H,7-8,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.49 kcal/mol

Physical Properties
Molecular Weight: 417.404 g/mol	logS: -5.13267	SlogP: 4.20752	Reactive groups: 0

Topological Properties
Globularity: 0.0217428	Sterimol/B1: 2.55201	Sterimol/B2: 3.76951	Sterimol/B3: 6.51995
Sterimol/B4: 6.66512	Sterimol/L: 18.843

Surface and Volume Properties
Accessible surface: 692.067	Positive charged surface: 387.822	Negative charged surface: 304.245	Volume: 348.75
Hydrophobic surface: 495.873	Hydrophilic surface: 196.194

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.