MMsINC Database Search


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

MMsINC code: MMs02368147

Type: Ionized
Formula: C₁₄H₁₀N₂O₆S-2

SMILES:

S(=O)(=O)(c1cc(ccc1N)C(=O)[O-])c1cc(ccc1N)C(=O)[O-]

InChI:

InChI=1/C14H12N2O6S/c15-9-3-1-7(13(17)18)5-11(9)23(21,22)12-6-8(14(19)20)2-4-10(12)16/h1-6H,15-16H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3644 kcal/mol

Physical Properties
Molecular Weight: 334.308 g/mol	logS: -3.25089	SlogP: -1.5892	Reactive groups: 0

Topological Properties
Globularity: 0.249626	Sterimol/B1: 3.23343	Sterimol/B2: 4.62308	Sterimol/B3: 5.42696
Sterimol/B4: 5.43661	Sterimol/L: 12.1692

Surface and Volume Properties
Accessible surface: 503.919	Positive charged surface: 208.509	Negative charged surface: 295.41	Volume: 268.375
Hydrophobic surface: 188.794	Hydrophilic surface: 315.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02368146
NCID-ZINC01762595