MMsINC Database Search


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MMsINC code: MMs03205000

Type: Neutral
Formula: C₁₃H₁₀N₂O₄S

SMILES:

S(Oc1cc2[nH]c(nc2cc1)-c1ccccc1)(O)(=O)=O

InChI:

InChI=1/C13H10N2O4S/c16-20(17,18)19-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.736 kcal/mol

Physical Properties
Molecular Weight: 290.299 g/mol	logS: -4.67309	SlogP: 1.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0239434	Sterimol/B1: 2.8667	Sterimol/B2: 3.09833	Sterimol/B3: 3.59014
Sterimol/B4: 4.65104	Sterimol/L: 16.2045

Surface and Volume Properties
Accessible surface: 483.823	Positive charged surface: 231.808	Negative charged surface: 252.015	Volume: 237.625
Hydrophobic surface: 317.447	Hydrophilic surface: 166.376

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03205001
PUBCHEM-ZINC05117418