MMsINC Database Search


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MMsINC code: MMs00835119

Type: Ionized
Formula: C₁₅H₁₁NO₇S-2

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H13NO7S/c1-23-13-6-5-11(8-12(13)15(19)20)24(21,22)16-10-4-2-3-9(7-10)14(17)18/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)=50.9952 kcal/mol

Physical Properties
Molecular Weight: 349.319 g/mol	logS: -3.5568	SlogP: -0.777	Reactive groups: 0

Topological Properties
Globularity: 0.310174	Sterimol/B1: 2.66202	Sterimol/B2: 3.36925	Sterimol/B3: 5.67196
Sterimol/B4: 8.04162	Sterimol/L: 12.4325

Surface and Volume Properties
Accessible surface: 528.564	Positive charged surface: 238.479	Negative charged surface: 290.084	Volume: 284.5
Hydrophobic surface: 267.586	Hydrophilic surface: 260.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00835118
CHEMDIV-ZINC00167151