MMsINC Database Search


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

MMsINC code: MMs02058920

Type: Neutral
Formula: C₁₁H₁₃NO₄S₄

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNS(=O)(=O)C

InChI:

InChI=1/C11H13NO4S4/c1-19(13,14)12-8-10(9-4-2-6-17-9)20(15,16)11-5-3-7-18-11/h2-7,10,12H,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3051 kcal/mol

Physical Properties
Molecular Weight: 351.492 g/mol	logS: -2.87361	SlogP: 1.9693	Reactive groups: 0

Topological Properties
Globularity: 0.102295	Sterimol/B1: 3.20033	Sterimol/B2: 4.1839	Sterimol/B3: 5.05323
Sterimol/B4: 5.14748	Sterimol/L: 14.1794

Surface and Volume Properties
Accessible surface: 508.897	Positive charged surface: 214.245	Negative charged surface: 294.652	Volume: 276
Hydrophobic surface: 381.847	Hydrophilic surface: 127.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.