MMsINC Database Search


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

MMsINC code: MMs00860346

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2OCC)cc1

InChI:

InChI=1/C19H19N3O5S2/c1-2-26-16-5-3-4-6-17(16)27-13-18(23)21-14-7-9-15(10-8-14)29(24,25)22-19-20-11-12-28-19/h3-12H,2,13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7874 kcal/mol

Physical Properties
Molecular Weight: 433.509 g/mol	logS: -4.94249	SlogP: 3.3601	Reactive groups: 0

Topological Properties
Globularity: 0.021976	Sterimol/B1: 2.05152	Sterimol/B2: 3.42402	Sterimol/B3: 3.96727
Sterimol/B4: 8.92003	Sterimol/L: 19.5796

Surface and Volume Properties
Accessible surface: 697.62	Positive charged surface: 407.543	Negative charged surface: 290.076	Volume: 371.375
Hydrophobic surface: 500.461	Hydrophilic surface: 197.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.