MMsINC Database Search


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

MMsINC code: MMs01239277

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C22H18N2O4S2/c25-29(26,17-9-3-1-4-10-17)23-21-15-16-22(20-14-8-7-13-19(20)21)24-30(27,28)18-11-5-2-6-12-18/h1-16,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.527 kcal/mol

Physical Properties
Molecular Weight: 438.528 g/mol	logS: -6.58644	SlogP: 4.4414	Reactive groups: 0

Topological Properties
Globularity: 0.193795	Sterimol/B1: 3.27279	Sterimol/B2: 3.44371	Sterimol/B3: 6.68477
Sterimol/B4: 6.87061	Sterimol/L: 16.4133

Surface and Volume Properties
Accessible surface: 638.82	Positive charged surface: 300.43	Negative charged surface: 332.119	Volume: 375.5
Hydrophobic surface: 490.841	Hydrophilic surface: 147.979

Pharmacophoric Properties
Hydrogen bond donors: 2	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.