MMsINC Database Search


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

MMsINC code: MMs00168305

Type: Ionized
Formula: C₁₃H₉INO₄S-

SMILES:

Ic1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0615 kcal/mol

Physical Properties
Molecular Weight: 402.188 g/mol	logS: -4.26809	SlogP: 1.4555	Reactive groups: 0

Topological Properties
Globularity: 0.315787	Sterimol/B1: 3.14627	Sterimol/B2: 5.1318	Sterimol/B3: 5.24621
Sterimol/B4: 5.6968	Sterimol/L: 11.7812

Surface and Volume Properties
Accessible surface: 484.936	Positive charged surface: 169.709	Negative charged surface: 315.227	Volume: 268
Hydrophobic surface: 317.344	Hydrophilic surface: 167.592

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:

MMs00168304
ASINEX-ZINC00797259