MMsINC Database Search


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MMsINC code: MMs02306352

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C13H12N2O4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9332 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.737	SlogP: 1.7678	Reactive groups: 0

Topological Properties
Globularity: 0.31643	Sterimol/B1: 2.78682	Sterimol/B2: 3.14915	Sterimol/B3: 5.70949
Sterimol/B4: 6.36781	Sterimol/L: 11.3754

Surface and Volume Properties
Accessible surface: 471.942	Positive charged surface: 259.169	Negative charged surface: 212.773	Volume: 247
Hydrophobic surface: 255.125	Hydrophilic surface: 216.817

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02306353
NCID-ZINC01670309