MMsINC Database Search


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

MMsINC code: MMs02125628

Type: Ionized
Formula: C₁₆H₁₉N₂OS+

SMILES:

s1cccc1COc1cc2c([nH]cc2CC([NH3+])C)cc1

InChI:

InChI=1/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0491 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -3.32894	SlogP: 3.24767	Reactive groups: 0

Topological Properties
Globularity: 0.0617864	Sterimol/B1: 2.12737	Sterimol/B2: 3.22437	Sterimol/B3: 3.89868
Sterimol/B4: 8.37544	Sterimol/L: 14.8869

Surface and Volume Properties
Accessible surface: 551.488	Positive charged surface: 341.967	Negative charged surface: 206.885	Volume: 288.875
Hydrophobic surface: 428.297	Hydrophilic surface: 123.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs02125627
LOPAC-ZINC02379519