MMsINC Database Search


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

MMsINC code: MMs02057260

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S₂

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H14N2O5S2/c1-22(18,19)13-5-3-2-4-12(13)14(17)16-10-6-8-11(9-7-10)23(15,20)21/h2-9H,1H3,(H,16,17)(H2,15,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.693 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -3.72217	SlogP: 0.9898	Reactive groups: 0

Topological Properties
Globularity: 0.055746	Sterimol/B1: 2.2271	Sterimol/B2: 2.53655	Sterimol/B3: 4.42579
Sterimol/B4: 7.3302	Sterimol/L: 16.2589

Surface and Volume Properties
Accessible surface: 548.152	Positive charged surface: 262.274	Negative charged surface: 285.878	Volume: 286.125
Hydrophobic surface: 342.551	Hydrophilic surface: 205.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02057261
IFLAB-ZINC04517776