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MMsINC code: MMs02521353

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

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

InChI:

InChI=1/C16H16N2O5S/c1-18(2)24(22,23)12-9-7-11(8-10-12)15(19)17-14-6-4-3-5-13(14)16(20)21/h3-10H,1-2H3,(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)=30.9984 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.49828	SlogP: 0.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0752932	Sterimol/B1: 3.27394	Sterimol/B2: 3.31996	Sterimol/B3: 4.23606
Sterimol/B4: 6.55743	Sterimol/L: 15.5037

Surface and Volume Properties
Accessible surface: 547.258	Positive charged surface: 300.226	Negative charged surface: 247.031	Volume: 303.125
Hydrophobic surface: 380.729	Hydrophilic surface: 166.529

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:

MMs02521352
NIH-ZINC00386207