MMsINC Database Search


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

MMsINC code: MMs01687028

Type: Ionized
Formula: C₁₃H₉ClN₂O₆S₂-2

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H11ClN2O6S2/c14-12-6-5-10(7-11(12)13(17)18)24(21,22)16-8-1-3-9(4-2-8)23(15,19)20/h1-7,16H,(H3,15,17,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4215 kcal/mol

Physical Properties
Molecular Weight: 388.808 g/mol	logS: -4.26186	SlogP: 0.4759	Reactive groups: 0

Topological Properties
Globularity: 0.136693	Sterimol/B1: 2.69797	Sterimol/B2: 4.93207	Sterimol/B3: 4.9395
Sterimol/B4: 5.60574	Sterimol/L: 15.1957

Surface and Volume Properties
Accessible surface: 541.15	Positive charged surface: 173.994	Negative charged surface: 367.156	Volume: 290.625
Hydrophobic surface: 269.237	Hydrophilic surface: 271.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 5	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:

MMs01687027
ENAMINE-ZINC06623374