MMsINC Database Search


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

MMsINC code: MMs03430122

Type: Neutral
Formula: C₁₃H₁₉N₃O₆S

SMILES:

S(=O)(=O)(N1CC(NOC)CC1C(=O)NO)c1ccc(OC)cc1

InChI:

InChI=1/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5845 kcal/mol

Physical Properties
Molecular Weight: 345.376 g/mol	logS: -1.62131	SlogP: -0.5168	Reactive groups: 1

Topological Properties
Globularity: 0.157128	Sterimol/B1: 2.35638	Sterimol/B2: 5.27814	Sterimol/B3: 6.18424
Sterimol/B4: 7.39134	Sterimol/L: 14.1179

Surface and Volume Properties
Accessible surface: 572.019	Positive charged surface: 396.628	Negative charged surface: 175.392	Volume: 295.625
Hydrophobic surface: 381.183	Hydrophilic surface: 190.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.