MMsINC Database Search


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

MMsINC code: MMs01388392

Type: Neutral
Formula: C₁₇H₁₇N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCC(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H17N3O6S/c1-11(21)19-13-6-8-15(9-7-13)27(25,26)20-14-4-2-12(3-5-14)17(24)18-10-16(22)23/h2-9,20H,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6748 kcal/mol

Physical Properties
Molecular Weight: 391.404 g/mol	logS: -3.39814	SlogP: 1.2602	Reactive groups: 0

Topological Properties
Globularity: 0.0965299	Sterimol/B1: 2.24648	Sterimol/B2: 4.14443	Sterimol/B3: 4.47881
Sterimol/B4: 9.86733	Sterimol/L: 16.8432

Surface and Volume Properties
Accessible surface: 632.733	Positive charged surface: 354.841	Negative charged surface: 277.892	Volume: 332.125
Hydrophobic surface: 348.214	Hydrophilic surface: 284.519

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01388393
ENAMINE-ZINC03349139