MMsINC Database Search


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

MMsINC code: MMs01718142

Type: Neutral
Formula: C₁₇H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc([nH+]c1)NCCOc1ccccc1

InChI:

InChI=1/C17H21N3O3S/c21-24(22,20-11-4-5-12-20)16-8-9-17(19-14-16)18-10-13-23-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9525 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -2.52073	SlogP: 1.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0577755	Sterimol/B1: 3.44588	Sterimol/B2: 4.13199	Sterimol/B3: 4.25144
Sterimol/B4: 5.74436	Sterimol/L: 18.331

Surface and Volume Properties
Accessible surface: 612.646	Positive charged surface: 417.911	Negative charged surface: 194.736	Volume: 329
Hydrophobic surface: 485.736	Hydrophilic surface: 126.91

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

MMs01718143
ENAMINE-ZINC07001641