MMsINC Database Search


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

MMsINC code: MMs01407324

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S₂

SMILES:

s1cc(nc1-c1ccccc1)COC(=O)CCNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O5S2/c1-26-17-7-9-18(10-8-17)29(24,25)21-12-11-19(23)27-13-16-14-28-20(22-16)15-5-3-2-4-6-15/h2-10,14,21H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9395 kcal/mol

Physical Properties
Molecular Weight: 432.521 g/mol	logS: -5.03944	SlogP: 3.4969	Reactive groups: 1

Topological Properties
Globularity: 0.0221217	Sterimol/B1: 2.31038	Sterimol/B2: 3.30338	Sterimol/B3: 4.53435
Sterimol/B4: 9.00537	Sterimol/L: 21.2482

Surface and Volume Properties
Accessible surface: 729.613	Positive charged surface: 417.736	Negative charged surface: 311.877	Volume: 381.75
Hydrophobic surface: 580.011	Hydrophilic surface: 149.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.