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MMsINC code: MMs03692399

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C16H16N2O5S/c1-18(24(22,23)12-7-3-2-4-8-12)11-15(19)17-14-10-6-5-9-13(14)16(20)21/h2-10H,11H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0805 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.52472	SlogP: 0.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0436777	Sterimol/B1: 2.21201	Sterimol/B2: 2.32252	Sterimol/B3: 5.19081
Sterimol/B4: 7.80125	Sterimol/L: 16.5295

Surface and Volume Properties
Accessible surface: 557.674	Positive charged surface: 279.993	Negative charged surface: 277.681	Volume: 304.875
Hydrophobic surface: 386.736	Hydrophilic surface: 170.938

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:

MMs03692398
PUBCHEM-ZINC06379128