MMsINC Database Search


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

MMsINC code: MMs01465994

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C20H24N2O5S/c1-3-4-14-21-19(23)15-27-20(24)16-10-12-18(13-11-16)28(25,26)22(2)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8137 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.7208	SlogP: 2.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0354879	Sterimol/B1: 3.60152	Sterimol/B2: 4.17772	Sterimol/B3: 4.66346
Sterimol/B4: 4.67066	Sterimol/L: 23.2291

Surface and Volume Properties
Accessible surface: 710.382	Positive charged surface: 454.917	Negative charged surface: 255.465	Volume: 376.625
Hydrophobic surface: 547.165	Hydrophilic surface: 163.217

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.