MMsINC Database Search


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

MMsINC code: MMs01441663

Type: Neutral
Formula: C₂₃H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C(C)(C)C)=O

InChI:

InChI=1/C23H30N2O5S/c1-6-25(7-2)31(28,29)18-14-12-17(13-15-18)22(27)30-16-21(26)24-20-11-9-8-10-19(20)23(3,4)5/h8-15H,6-7,16H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.391 kcal/mol

Physical Properties
Molecular Weight: 446.568 g/mol	logS: -6.03715	SlogP: 3.8101	Reactive groups: 0

Topological Properties
Globularity: 0.0299544	Sterimol/B1: 2.51756	Sterimol/B2: 3.72809	Sterimol/B3: 5.45354
Sterimol/B4: 6.61429	Sterimol/L: 21.4054

Surface and Volume Properties
Accessible surface: 731.078	Positive charged surface: 436.004	Negative charged surface: 295.074	Volume: 424.75
Hydrophobic surface: 519.799	Hydrophilic surface: 211.279

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.