MMsINC Database Search


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

MMsINC code: MMs00251483

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1C2CC(NC(=O)C3CC3)CC1CC2)c1ccc(OC)cc1

InChI:

InChI=1/C18H24N2O4S/c1-24-16-6-8-17(9-7-16)25(22,23)20-14-4-5-15(20)11-13(10-14)19-18(21)12-2-3-12/h6-9,12-15H,2-5,10-11H2,1H3,(H,19,21)/t13-,14+,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.17 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -2.93501	SlogP: 1.9055	Reactive groups: 0

Topological Properties
Globularity: 0.101174	Sterimol/B1: 2.24927	Sterimol/B2: 3.48224	Sterimol/B3: 4.48263
Sterimol/B4: 7.57405	Sterimol/L: 16.8091

Surface and Volume Properties
Accessible surface: 585.339	Positive charged surface: 376.296	Negative charged surface: 209.043	Volume: 334.75
Hydrophobic surface: 448.93	Hydrophilic surface: 136.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.