MMsINC Database Search


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

MMsINC code: MMs00259135

Type: Ionized
Formula: C₇H₄NO₃S₂-

SMILES:

s1c2c(nc1S(=O)(=O)[O-])cccc2

InChI:

InChI=1/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.011 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: -2.79332	SlogP: 1.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0259475	Sterimol/B1: 3.04852	Sterimol/B2: 3.05002	Sterimol/B3: 3.14137
Sterimol/B4: 4.7883	Sterimol/L: 11.0888

Surface and Volume Properties
Accessible surface: 355.061	Positive charged surface: 118.563	Negative charged surface: 236.497	Volume: 160.625
Hydrophobic surface: 205.674	Hydrophilic surface: 149.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs00259134
ASINEX-ZINC01845473