MMsINC Database Search


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

MMsINC code: MMs00169955

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C21H26N2O4S/c24-21(23-15-5-2-6-16-23)17-27-19-9-11-20(12-10-19)28(25,26)22-14-13-18-7-3-1-4-8-18/h1,3-4,7-12,22H,2,5-6,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2888 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.92334	SlogP: 2.59887	Reactive groups: 0

Topological Properties
Globularity: 0.0582991	Sterimol/B1: 2.56436	Sterimol/B2: 3.42695	Sterimol/B3: 4.61427
Sterimol/B4: 10.2774	Sterimol/L: 18.0613

Surface and Volume Properties
Accessible surface: 700.918	Positive charged surface: 434.058	Negative charged surface: 266.86	Volume: 381.5
Hydrophobic surface: 576.51	Hydrophilic surface: 124.408

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.