MMsINC Database Search


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

MMsINC code: MMs01712390

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CCC(C)C)CC(=O)NCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H28N2O4S/c1-17(2)13-14-23(28(25,26)20-7-5-4-6-8-20)16-21(24)22-15-18-9-11-19(27-3)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3939 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.84871	SlogP: 3.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0672927	Sterimol/B1: 2.42958	Sterimol/B2: 3.49372	Sterimol/B3: 4.91628
Sterimol/B4: 9.97969	Sterimol/L: 19.0565

Surface and Volume Properties
Accessible surface: 700.388	Positive charged surface: 448.815	Negative charged surface: 251.573	Volume: 392.625
Hydrophobic surface: 549.741	Hydrophilic surface: 150.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.