MMsINC Database Search


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

MMsINC code: MMs01331528

Type: Ionized
Formula: C₁₃H₈BrClNO₄S-

SMILES:

Brc1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(=O)[O-])cc1

InChI:

InChI=1/C13H9BrClNO4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-7-8(13(17)18)1-6-11(12)15/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.96 kcal/mol

Physical Properties
Molecular Weight: 389.633 g/mol	logS: -5.10125	SlogP: 2.2668	Reactive groups: 0

Topological Properties
Globularity: 0.377683	Sterimol/B1: 3.12248	Sterimol/B2: 4.51378	Sterimol/B3: 5.63148
Sterimol/B4: 6.04434	Sterimol/L: 11.7321

Surface and Volume Properties
Accessible surface: 508.012	Positive charged surface: 152.607	Negative charged surface: 355.405	Volume: 279.125
Hydrophobic surface: 339.846	Hydrophilic surface: 168.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01331527
ENAMINE-ZINC03252545