MMsINC Database Search


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MMsINC code: MMs00940237

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O5S/c19-13-7-6-11(9-12(13)16(20)21)18-24(22,23)14-5-1-3-10-4-2-8-17-15(10)14/h1-9,18-19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6948 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -3.24271	SlogP: 2.4394	Reactive groups: 0

Topological Properties
Globularity: 0.295721	Sterimol/B1: 4.10286	Sterimol/B2: 4.96451	Sterimol/B3: 5.18505
Sterimol/B4: 5.47618	Sterimol/L: 12.6015

Surface and Volume Properties
Accessible surface: 498.545	Positive charged surface: 266.472	Negative charged surface: 227.064	Volume: 283.25
Hydrophobic surface: 281.967	Hydrophilic surface: 216.578

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00940238
CHEMDIV-ZINC04660816