MMsINC Database Search


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

MMsINC code: MMs00903814

Type: Neutral
Formula: C₁₈H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)C)c1cc(C(=O)Nc2cc(F)ccc2)c(F)cc1

InChI:

InChI=1/C18H20F2N2O3S/c1-3-4-10-22(2)26(24,25)15-8-9-17(20)16(12-15)18(23)21-14-7-5-6-13(19)11-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7736 kcal/mol

Physical Properties
Molecular Weight: 382.431 g/mol	logS: -4.90259	SlogP: 3.6377	Reactive groups: 0

Topological Properties
Globularity: 0.136891	Sterimol/B1: 2.41421	Sterimol/B2: 2.45081	Sterimol/B3: 6.06341
Sterimol/B4: 9.00203	Sterimol/L: 15.8675

Surface and Volume Properties
Accessible surface: 597.207	Positive charged surface: 334.752	Negative charged surface: 262.455	Volume: 337.25
Hydrophobic surface: 489.392	Hydrophilic surface: 107.815

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.