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MMsINC code: MMs03150770

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2267 kcal/mol

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

Topological Properties
Globularity: 0.110393	Sterimol/B1: 3.09506	Sterimol/B2: 3.33235	Sterimol/B3: 5.79492
Sterimol/B4: 5.80672	Sterimol/L: 15.935

Surface and Volume Properties
Accessible surface: 556.376	Positive charged surface: 235.401	Negative charged surface: 320.974	Volume: 302
Hydrophobic surface: 333.191	Hydrophilic surface: 223.185

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

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Parent related molecule:

MMs03150769
PUBCHEM-ZINC04668992