MMsINC Database Search


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MMsINC code: MMs02657635

Type: Neutral
Formula: C₁₃H₁₁NO₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0859 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -2.69088	SlogP: 2.0055	Reactive groups: 1

Topological Properties
Globularity: 0.221536	Sterimol/B1: 2.43797	Sterimol/B2: 3.8105	Sterimol/B3: 4.10446
Sterimol/B4: 6.7983	Sterimol/L: 12.4293

Surface and Volume Properties
Accessible surface: 461.493	Positive charged surface: 244.876	Negative charged surface: 216.617	Volume: 235.375
Hydrophobic surface: 278.162	Hydrophilic surface: 183.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.