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MMsINC code: MMs03150773

Type: Ionized
Formula: C₁₅H₁₄NO₆S₂-

SMILES:

S(=O)(=O)(c1cc(S(=O)(=O)NC(C(=O)[O-])C)ccc1)c1ccccc1

InChI:

InChI=1/C15H15NO6S2/c1-11(15(17)18)16-24(21,22)14-9-5-8-13(10-14)23(19,20)12-6-3-2-4-7-12/h2-11,16H,1H3,(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.436 kcal/mol

Physical Properties
Molecular Weight: 368.41 g/mol	logS: -3.77091	SlogP: -0.0639	Reactive groups: 0

Topological Properties
Globularity: 0.123323	Sterimol/B1: 2.62131	Sterimol/B2: 4.71733	Sterimol/B3: 5.18516
Sterimol/B4: 6.49294	Sterimol/L: 15.6571

Surface and Volume Properties
Accessible surface: 556.249	Positive charged surface: 232.156	Negative charged surface: 324.093	Volume: 302.875
Hydrophobic surface: 326.47	Hydrophilic surface: 229.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03150772
PUBCHEM-ZINC04668994