MMsINC Database Search


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MMsINC code: MMs00580865

Type: Neutral
Formula: C₁₃H₁₁NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H11NO5S/c15-11-5-3-10(4-6-11)14-20(18,19)12-7-1-9(2-8-12)13(16)17/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)=37.4115 kcal/mol

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

Topological Properties
Globularity: 0.13475	Sterimol/B1: 2.25146	Sterimol/B2: 4.00346	Sterimol/B3: 4.77773
Sterimol/B4: 6.15118	Sterimol/L: 13.2813

Surface and Volume Properties
Accessible surface: 479.092	Positive charged surface: 253.817	Negative charged surface: 225.274	Volume: 244.875
Hydrophobic surface: 248.074	Hydrophilic surface: 231.018

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

MMs00580866
CHEMBLOCK-ZINC05234593