MMsINC Database Search


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

MMsINC code: MMs00279060

Type: Neutral
Formula: C₁₈H₁₈F₃NO₄S

SMILES:

s1cccc1C(=O)N(CC)c1ccc(cc1)C(O)(C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C18H18F3NO4S/c1-3-22(15(23)14-6-5-11-27-14)13-9-7-12(8-10-13)17(25,18(19,20)21)16(24)26-4-2/h5-11,25H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.175 kcal/mol

Physical Properties
Molecular Weight: 401.405 g/mol	logS: -4.97215	SlogP: 4.4592	Reactive groups: 1

Topological Properties
Globularity: 0.0753684	Sterimol/B1: 2.40578	Sterimol/B2: 3.6901	Sterimol/B3: 4.45349
Sterimol/B4: 6.33943	Sterimol/L: 18.5676

Surface and Volume Properties
Accessible surface: 604.455	Positive charged surface: 309.582	Negative charged surface: 294.872	Volume: 334.625
Hydrophobic surface: 400.921	Hydrophilic surface: 203.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.