MMsINC Database Search


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MMsINC code: MMs00120967

Type: Neutral
Formula: C₁₃H₁₁NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C13H11NO4S/c15-13(16)11-8-4-5-9-12(11)14-19(17,18)10-6-2-1-3-7-10/h1-9,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9506 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -3.01612	SlogP: 2.1856	Reactive groups: 0

Topological Properties
Globularity: 0.318794	Sterimol/B1: 2.36275	Sterimol/B2: 4.37505	Sterimol/B3: 5.10568
Sterimol/B4: 6.13041	Sterimol/L: 10.5645

Surface and Volume Properties
Accessible surface: 451.363	Positive charged surface: 224.992	Negative charged surface: 226.371	Volume: 233.25
Hydrophobic surface: 296.201	Hydrophilic surface: 155.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00120968
ASINEX-ZINC00340332