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MMsINC code: MMs01251262

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O6S/c1-27-14-6-8-15(9-7-14)28(25,26)21-12-10-20(11-13-21)18(22)16-4-2-3-5-17(16)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9956 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.30154	SlogP: 1.5401	Reactive groups: 0

Topological Properties
Globularity: 0.116328	Sterimol/B1: 3.68794	Sterimol/B2: 4.29988	Sterimol/B3: 4.48054
Sterimol/B4: 6.77216	Sterimol/L: 17.567

Surface and Volume Properties
Accessible surface: 624.187	Positive charged surface: 394.576	Negative charged surface: 229.612	Volume: 352.75
Hydrophobic surface: 458.611	Hydrophilic surface: 165.576

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01251263
ENAMINE-ZINC02457723