MMsINC Database Search


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

MMsINC code: MMs01297148

Type: Ionized
Formula: C₁₈H₃₃N₂O₂S+

SMILES:

S(=O)(=O)(NC(C[NH+](CCCC)CCCC)(C)C)c1ccccc1

InChI:

InChI=1/C18H32N2O2S/c1-5-7-14-20(15-8-6-2)16-18(3,4)19-23(21,22)17-12-10-9-11-13-17/h9-13,19H,5-8,14-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1093 kcal/mol

Physical Properties
Molecular Weight: 341.54 g/mol	logS: -3.83918	SlogP: 2.2286	Reactive groups: 0

Topological Properties
Globularity: 0.128375	Sterimol/B1: 2.35068	Sterimol/B2: 3.21019	Sterimol/B3: 4.6257
Sterimol/B4: 10.6064	Sterimol/L: 16.257

Surface and Volume Properties
Accessible surface: 619.171	Positive charged surface: 429.523	Negative charged surface: 189.649	Volume: 364.5
Hydrophobic surface: 498.827	Hydrophilic surface: 120.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01297147
ENAMINE-ZINC03179646