MMsINC Database Search


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MMsINC code: MMs02521352

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C16H16N2O5S/c1-18(2)24(22,23)12-9-7-11(8-10-12)15(19)17-14-6-4-3-5-13(14)16(20)21/h3-10H,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7861 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.23783	SlogP: 1.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0419795	Sterimol/B1: 3.3019	Sterimol/B2: 3.64481	Sterimol/B3: 4.29613
Sterimol/B4: 6.12985	Sterimol/L: 16.7634

Surface and Volume Properties
Accessible surface: 560.025	Positive charged surface: 340.531	Negative charged surface: 219.495	Volume: 303.75
Hydrophobic surface: 391.684	Hydrophilic surface: 168.341

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

MMs02521353
NIH-ZINC00386207