MMsINC Database Search


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

MMsINC code: MMs00455083

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1c2c3c(NS(=O)(=O)c3ccc2)cc1)c1ccccc1

InChI:

InChI=1/C16H12N2O4S2/c19-23(20,11-5-2-1-3-6-11)17-13-9-10-14-16-12(13)7-4-8-15(16)24(21,22)18-14/h1-10,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1214 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -4.94094	SlogP: 2.7548	Reactive groups: 0

Topological Properties
Globularity: 0.25915	Sterimol/B1: 2.47439	Sterimol/B2: 3.58049	Sterimol/B3: 5.98938
Sterimol/B4: 6.7267	Sterimol/L: 13.3419

Surface and Volume Properties
Accessible surface: 524.57	Positive charged surface: 229.19	Negative charged surface: 286.534	Volume: 289.75
Hydrophobic surface: 338.947	Hydrophilic surface: 185.623

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.