MMsINC Database Search


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

MMsINC code: MMs01238054

Type: Ionized
Formula: C₂₁H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O2S/c24-26(25,21-11-10-19-8-4-5-9-20(19)16-21)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7503 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.96656	SlogP: 2.1956	Reactive groups: 0

Topological Properties
Globularity: 0.177548	Sterimol/B1: 3.73086	Sterimol/B2: 3.96284	Sterimol/B3: 4.45843
Sterimol/B4: 7.35061	Sterimol/L: 15.2619

Surface and Volume Properties
Accessible surface: 599.901	Positive charged surface: 360.739	Negative charged surface: 233.048	Volume: 360.375
Hydrophobic surface: 517.098	Hydrophilic surface: 82.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01238053
ENAMINE-ZINC01094784