MMsINC Database Search


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

MMsINC code: MMs00428157

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)N2CCCCC2)c(OC)cc1

InChI:

InChI=1/C18H22N2O5S/c1-24-17-8-7-15(26(22,23)19-13-14-6-5-11-25-14)12-16(17)18(21)20-9-3-2-4-10-20/h5-8,11-12,19H,2-4,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1341 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.587	SlogP: 2.6592	Reactive groups: 0

Topological Properties
Globularity: 0.125662	Sterimol/B1: 1.969	Sterimol/B2: 3.30193	Sterimol/B3: 5.95896
Sterimol/B4: 9.04986	Sterimol/L: 16.3906

Surface and Volume Properties
Accessible surface: 631.608	Positive charged surface: 399.636	Negative charged surface: 231.973	Volume: 341.25
Hydrophobic surface: 501.23	Hydrophilic surface: 130.378

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.