MMsINC Database Search


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

MMsINC code: MMs03719855

Type: Ionized
Formula: C₂₂H₃₁N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(C)c1ccccc1)c1c(C)c(C)c(OC)cc1C

InChI:

InChI=1/C22H30N2O3S/c1-16-15-21(27-5)17(2)18(3)22(16)28(25,26)24-13-11-23(12-14-24)19(4)20-9-7-6-8-10-20/h6-10,15,19H,11-14H2,1-5H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.166 kcal/mol

Physical Properties
Molecular Weight: 403.567 g/mol	logS: -3.94768	SlogP: 2.36636	Reactive groups: 0

Topological Properties
Globularity: 0.130274	Sterimol/B1: 1.969	Sterimol/B2: 4.695	Sterimol/B3: 4.96114
Sterimol/B4: 7.79541	Sterimol/L: 17.3099

Surface and Volume Properties
Accessible surface: 675.388	Positive charged surface: 462.644	Negative charged surface: 212.744	Volume: 403.25
Hydrophobic surface: 592.389	Hydrophilic surface: 82.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03719854
PUBCHEM-ZINC06418615