MMsINC Database Search


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

MMsINC code: MMs01593272

Type: Ionized
Formula: C₁₇H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C17H28N2O2S/c1-19(2)14-6-13-18-22(20,21)17-11-9-16(10-12-17)15-7-4-3-5-8-15/h9-12,15,18H,3-8,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5304 kcal/mol

Physical Properties
Molecular Weight: 325.497 g/mol	logS: -4.24611	SlogP: 1.5472	Reactive groups: 0

Topological Properties
Globularity: 0.0523552	Sterimol/B1: 2.09682	Sterimol/B2: 3.51588	Sterimol/B3: 3.96096
Sterimol/B4: 9.19392	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 616.957	Positive charged surface: 473.539	Negative charged surface: 143.418	Volume: 333.625
Hydrophobic surface: 472.562	Hydrophilic surface: 144.395

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:

MMs01593271
ENAMINE-ZINC05156570