MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00103223

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

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)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4373 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.19605	SlogP: 1.8447	Reactive groups: 0

Topological Properties
Globularity: 0.130683	Sterimol/B1: 3.75021	Sterimol/B2: 4.22033	Sterimol/B3: 4.44149
Sterimol/B4: 6.45491	Sterimol/L: 14.8824

Surface and Volume Properties
Accessible surface: 570.147	Positive charged surface: 300.191	Negative charged surface: 269.956	Volume: 302.25
Hydrophobic surface: 369.094	Hydrophilic surface: 201.053

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00103224
ASINEX-ZINC00266598