MMsINC Database Search


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

MMsINC code: MMs01502700

Type: Neutral
Formula: C₁₈H₁₈ClF₃N₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H18ClF3N2O3S/c1-3-24(4-2)28(26,27)14-8-9-16(19)15(11-14)17(25)23-13-7-5-6-12(10-13)18(20,21)22/h5-11H,3-4H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2761 kcal/mol

Physical Properties
Molecular Weight: 434.866 g/mol	logS: -5.71369	SlogP: 4.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0846497	Sterimol/B1: 2.48938	Sterimol/B2: 2.9208	Sterimol/B3: 5.44156
Sterimol/B4: 7.84543	Sterimol/L: 17.6075

Surface and Volume Properties
Accessible surface: 632.532	Positive charged surface: 279.467	Negative charged surface: 353.065	Volume: 352
Hydrophobic surface: 414.599	Hydrophilic surface: 217.933

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.