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MMsINC code: MMs00103222

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H16N2O5S/c1-11(19)17-13-7-9-14(10-8-13)24(22,23)18-15(16(20)21)12-5-3-2-4-6-12/h2-10,15,18H,1H3,(H,17,19)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6474 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.4565	SlogP: 0.51	Reactive groups: 0

Topological Properties
Globularity: 0.074004	Sterimol/B1: 2.76922	Sterimol/B2: 2.8496	Sterimol/B3: 5.38881
Sterimol/B4: 6.25038	Sterimol/L: 17.7616

Surface and Volume Properties
Accessible surface: 561.224	Positive charged surface: 265.7	Negative charged surface: 295.524	Volume: 304
Hydrophobic surface: 373.739	Hydrophilic surface: 187.485

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:

MMs00103221
ASINEX-ZINC00266596