MMsINC Database Search


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MMsINC code: MMs01349093

Type: Neutral
Formula: C₁₃H₁₁NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1ccccc1

InChI:

InChI=1/C13H11NO5S/c15-12-7-6-9(8-11(12)13(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14-15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8336 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.65417	SlogP: 1.8912	Reactive groups: 0

Topological Properties
Globularity: 0.259936	Sterimol/B1: 2.96454	Sterimol/B2: 3.16784	Sterimol/B3: 5.23103
Sterimol/B4: 6.2896	Sterimol/L: 11.9604

Surface and Volume Properties
Accessible surface: 474.703	Positive charged surface: 247.222	Negative charged surface: 227.481	Volume: 242.375
Hydrophobic surface: 261.251	Hydrophilic surface: 213.452

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01349094
ENAMINE-ZINC03283043