MMsINC Database Search


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

MMsINC code: MMs01610059

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1cc(OC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H24N2O5S/c1-26-18-9-8-16(14-19(18)27-2)15-20(23)21-10-12-22(13-11-21)28(24,25)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.476 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.44399	SlogP: 1.77937	Reactive groups: 0

Topological Properties
Globularity: 0.0610501	Sterimol/B1: 3.23548	Sterimol/B2: 4.08535	Sterimol/B3: 4.12148
Sterimol/B4: 6.34305	Sterimol/L: 19.6727

Surface and Volume Properties
Accessible surface: 674.636	Positive charged surface: 468.291	Negative charged surface: 206.345	Volume: 372.375
Hydrophobic surface: 577.58	Hydrophilic surface: 97.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.