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MMsINC code: MMs03160346

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H22N2O5S/c1-13(2)14-8-10-15(11-9-14)21(27(3,25)26)12-18(22)20-17-7-5-4-6-16(17)19(23)24/h4-11,13H,12H2,1-3H3,(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)=50.831 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -5.02908	SlogP: 1.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0926382	Sterimol/B1: 3.75822	Sterimol/B2: 3.77879	Sterimol/B3: 5.19879
Sterimol/B4: 7.39938	Sterimol/L: 17.8199

Surface and Volume Properties
Accessible surface: 643.627	Positive charged surface: 347.952	Negative charged surface: 295.676	Volume: 356.875
Hydrophobic surface: 446.772	Hydrophilic surface: 196.855

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

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Parent related molecule:

MMs03160345
PUBCHEM-ZINC04701094