MMsINC Database Search


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

MMsINC code: MMs01640975

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cccc(C)c1C)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O4S/c1-15-5-4-6-19(16(15)2)20(23)21-11-13-22(14-12-21)27(24,25)18-9-7-17(26-3)8-10-18/h4-10H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.766 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.27998	SlogP: 2.45874	Reactive groups: 0

Topological Properties
Globularity: 0.115698	Sterimol/B1: 2.17779	Sterimol/B2: 4.09618	Sterimol/B3: 4.27193
Sterimol/B4: 7.75766	Sterimol/L: 17.3178

Surface and Volume Properties
Accessible surface: 635.721	Positive charged surface: 406.812	Negative charged surface: 228.909	Volume: 361.625
Hydrophobic surface: 545.835	Hydrophilic surface: 89.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.