MMsINC Database Search


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

MMsINC code: MMs01590328

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OCC)c(N2CCOCC2)cc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O5S/c1-4-27-20-15-19(23-10-12-26-13-11-23)21(28-5-2)14-18(20)22-29(24,25)17-8-6-16(3)7-9-17/h6-9,14-15,22H,4-5,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.275 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.49471	SlogP: 3.42982	Reactive groups: 0

Topological Properties
Globularity: 0.321978	Sterimol/B1: 2.2467	Sterimol/B2: 3.61383	Sterimol/B3: 6.67472
Sterimol/B4: 12.1437	Sterimol/L: 14.8554

Surface and Volume Properties
Accessible surface: 700.048	Positive charged surface: 498.45	Negative charged surface: 201.598	Volume: 392.625
Hydrophobic surface: 549.572	Hydrophilic surface: 150.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.