MMsINC Database Search


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MMsINC code: MMs00103208

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9986 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -3.60466	SlogP: 2.7338	Reactive groups: 0

Topological Properties
Globularity: 0.260778	Sterimol/B1: 2.52265	Sterimol/B2: 4.27709	Sterimol/B3: 5.00259
Sterimol/B4: 7.06012	Sterimol/L: 13.8295

Surface and Volume Properties
Accessible surface: 517.175	Positive charged surface: 277.507	Negative charged surface: 235.224	Volume: 277.375
Hydrophobic surface: 339.993	Hydrophilic surface: 177.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00103209
ASINEX-ZINC00266572