MMsINC Database Search


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

MMsINC code: MMs01297133

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(NC(C[NH+]1CCc2c(C1)cccc2)(C)C)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-19(2,20-24(22,23)18-10-4-3-5-11-18)15-21-13-12-16-8-6-7-9-17(16)14-21/h3-11,20H,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.342 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.70255	SlogP: 1.65107	Reactive groups: 0

Topological Properties
Globularity: 0.0870417	Sterimol/B1: 2.41262	Sterimol/B2: 3.54165	Sterimol/B3: 5.08577
Sterimol/B4: 6.22964	Sterimol/L: 17.064

Surface and Volume Properties
Accessible surface: 573.198	Positive charged surface: 347.581	Negative charged surface: 225.617	Volume: 345.125
Hydrophobic surface: 475.487	Hydrophilic surface: 97.711

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:

MMs01297132
ENAMINE-ZINC03179577