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MMsINC code: MMs00855985

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O5S/c1-12(20)18-14-7-9-15(10-8-14)25(23,24)19-16(17(21)22)11-13-5-3-2-4-6-13/h2-10,16,19H,11H2,1H3,(H,18,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9601 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.51797	SlogP: 0.28447	Reactive groups: 0

Topological Properties
Globularity: 0.0852732	Sterimol/B1: 3.31244	Sterimol/B2: 3.83335	Sterimol/B3: 4.52644
Sterimol/B4: 5.69571	Sterimol/L: 17.813

Surface and Volume Properties
Accessible surface: 579.286	Positive charged surface: 291.522	Negative charged surface: 287.764	Volume: 321.125
Hydrophobic surface: 400.004	Hydrophilic surface: 179.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00855984
CHEMDIV-ZINC00629828