MMsINC Database Search


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

MMsINC code: MMs03485733

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(OC(F)F)cc1)C)\C=C/c1ccccc1

InChI:

InChI=1/C18H18F2N2O4S/c1-22(27(24,25)12-11-14-5-3-2-4-6-14)13-17(23)21-15-7-9-16(10-8-15)26-18(19)20/h2-12,18H,13H2,1H3,(H,21,23)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.936 kcal/mol

Physical Properties
Molecular Weight: 396.414 g/mol	logS: -3.64573	SlogP: 3.5789	Reactive groups: 0

Topological Properties
Globularity: 0.102659	Sterimol/B1: 2.13943	Sterimol/B2: 3.9323	Sterimol/B3: 4.12872
Sterimol/B4: 9.37575	Sterimol/L: 16.5364

Surface and Volume Properties
Accessible surface: 626.366	Positive charged surface: 361.539	Negative charged surface: 264.827	Volume: 338.125
Hydrophobic surface: 464.903	Hydrophilic surface: 161.463

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.