MMsINC Database Search


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

MMsINC code: MMs01618334

Type: Neutral
Formula: C₂₄H₁₉NO₄S

SMILES:

s1c2c(nc1-c1ccccc1OC(=O)COc1ccc(cc1)C(=O)CC)cccc2

InChI:

InChI=1/C24H19NO4S/c1-2-20(26)16-11-13-17(14-12-16)28-15-23(27)29-21-9-5-3-7-18(21)24-25-19-8-4-6-10-22(19)30-24/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.304 kcal/mol

Physical Properties
Molecular Weight: 417.485 g/mol	logS: -7.46057	SlogP: 5.5404	Reactive groups: 0

Topological Properties
Globularity: 0.0423399	Sterimol/B1: 2.46591	Sterimol/B2: 5.11307	Sterimol/B3: 6.65852
Sterimol/B4: 7.19503	Sterimol/L: 18.8394

Surface and Volume Properties
Accessible surface: 696.332	Positive charged surface: 394.352	Negative charged surface: 301.98	Volume: 387.25
Hydrophobic surface: 585.466	Hydrophilic surface: 110.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.