MMsINC Database Search


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

MMsINC code: MMs02059623

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1cc(F)c(F)cc1)c1ccccc1

InChI:

InChI=1/C18H18F2N2O3S/c19-16-9-8-13(11-17(16)20)18(23)21-12-14-5-4-10-22(14)26(24,25)15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8558 kcal/mol

Physical Properties
Molecular Weight: 380.415 g/mol	logS: -4.38125	SlogP: 2.5479	Reactive groups: 0

Topological Properties
Globularity: 0.130419	Sterimol/B1: 2.78123	Sterimol/B2: 4.32707	Sterimol/B3: 4.53166
Sterimol/B4: 5.77009	Sterimol/L: 17.3455

Surface and Volume Properties
Accessible surface: 584.251	Positive charged surface: 303.374	Negative charged surface: 280.876	Volume: 326.5
Hydrophobic surface: 504.221	Hydrophilic surface: 80.03

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.