MMsINC Database Search


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

MMsINC code: MMs00529699

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)CC)c1cc(ccc1)C(=O)NCCOc1ccccc1

InChI:

InChI=1/C20H26N2O4S/c1-3-17(4-2)22-27(24,25)19-12-8-9-16(15-19)20(23)21-13-14-26-18-10-6-5-7-11-18/h5-12,15,17,22H,3-4,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8848 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.27167	SlogP: 2.9623	Reactive groups: 0

Topological Properties
Globularity: 0.0631826	Sterimol/B1: 2.58768	Sterimol/B2: 2.99967	Sterimol/B3: 6.20932
Sterimol/B4: 6.24833	Sterimol/L: 19.7264

Surface and Volume Properties
Accessible surface: 662.018	Positive charged surface: 409.698	Negative charged surface: 252.32	Volume: 374
Hydrophobic surface: 519.173	Hydrophilic surface: 142.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.