MMsINC Database Search


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

MMsINC code: MMs01658415

Type: Neutral
Formula: C₂₂H₁₉NO₅S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(OC(C(=O)c1ccc(OC)cc1)C)=O

InChI:

InChI=1/C22H19NO5S/c1-14(20(24)15-8-10-18(27-2)11-9-15)28-22(26)16-5-3-6-17(13-16)23-21(25)19-7-4-12-29-19/h3-14H,1-2H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.388 kcal/mol

Physical Properties
Molecular Weight: 409.462 g/mol	logS: -6.02011	SlogP: 4.4372	Reactive groups: 0

Topological Properties
Globularity: 0.0311408	Sterimol/B1: 1.9701	Sterimol/B2: 5.5941	Sterimol/B3: 5.67357
Sterimol/B4: 5.88924	Sterimol/L: 21.5583

Surface and Volume Properties
Accessible surface: 692.913	Positive charged surface: 371.496	Negative charged surface: 321.417	Volume: 374.625
Hydrophobic surface: 560.177	Hydrophilic surface: 132.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.