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MMsINC code: MMs03951889

Type: Ionized
Formula: C₁₅H₁₁NO₆S-2

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H13NO6S/c1-9-2-4-13(5-3-9)23(21,22)16-12-7-10(14(17)18)6-11(8-12)15(19)20/h2-8,16H,1H3,(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)=48.4967 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -3.98034	SlogP: -0.47718	Reactive groups: 0

Topological Properties
Globularity: 0.170813	Sterimol/B1: 2.85385	Sterimol/B2: 4.15047	Sterimol/B3: 4.89579
Sterimol/B4: 7.1586	Sterimol/L: 13.7447

Surface and Volume Properties
Accessible surface: 512.38	Positive charged surface: 212.642	Negative charged surface: 299.738	Volume: 281.25
Hydrophobic surface: 252.762	Hydrophilic surface: 259.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03951888
VITASM-ZINC03149443