MMsINC Database Search


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

MMsINC code: MMs01042516

Type: Neutral
Formula: C₁₉H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(n(c1)C)C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C19H23N3O6S/c1-3-28-19(24)14-5-4-6-15(11-14)20-18(23)17-12-16(13-21(17)2)29(25,26)22-7-9-27-10-8-22/h4-6,11-13H,3,7-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6841 kcal/mol

Physical Properties
Molecular Weight: 421.474 g/mol	logS: -2.759	SlogP: 1.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0210806	Sterimol/B1: 3.29519	Sterimol/B2: 4.13041	Sterimol/B3: 4.79913
Sterimol/B4: 4.87005	Sterimol/L: 22.0478

Surface and Volume Properties
Accessible surface: 693.482	Positive charged surface: 465.039	Negative charged surface: 228.443	Volume: 375.375
Hydrophobic surface: 512.891	Hydrophilic surface: 180.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.