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MMsINC code: MMs02790730

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H22N2O5S/c1-4-21(5-2)27(25,26)17-12-14(11-10-13(17)3)18(22)20-16-9-7-6-8-15(16)19(23)24/h6-12H,4-5H2,1-3H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6905 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.31317	SlogP: 1.64132	Reactive groups: 0

Topological Properties
Globularity: 0.0781084	Sterimol/B1: 2.53673	Sterimol/B2: 4.17997	Sterimol/B3: 5.91822
Sterimol/B4: 7.16382	Sterimol/L: 15.5456

Surface and Volume Properties
Accessible surface: 613.995	Positive charged surface: 331.773	Negative charged surface: 282.223	Volume: 355.875
Hydrophobic surface: 429.841	Hydrophilic surface: 184.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02790729
PUBCHEM-ZINC01230686