MMsINC Database Search


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MMsINC code: MMs03235556

Type: Neutral
Formula: C₁₃H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C13H12N2O5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(13(17)18)12(16)7-9/h1-7,15-16H,14H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6434 kcal/mol

Physical Properties
Molecular Weight: 308.314 g/mol	logS: -2.37505	SlogP: 1.4734	Reactive groups: 0

Topological Properties
Globularity: 0.182542	Sterimol/B1: 3.53942	Sterimol/B2: 4.48079	Sterimol/B3: 4.5949
Sterimol/B4: 5.51569	Sterimol/L: 12.9226

Surface and Volume Properties
Accessible surface: 490.873	Positive charged surface: 277.552	Negative charged surface: 213.322	Volume: 255.5
Hydrophobic surface: 212.945	Hydrophilic surface: 277.928

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03235557
PUBCHEM-ZINC05299123