MMsINC Database Search


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

MMsINC code: MMs01296792

Type: Ionized
Formula: C₁₅H₂₇N₂O₂S+

SMILES:

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

InChI:

InChI=1/C15H26N2O2S/c1-5-6-12-17(4)13-15(2,3)16-20(18,19)14-10-8-7-9-11-14/h7-11,16H,5-6,12-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9871 kcal/mol

Physical Properties
Molecular Weight: 299.459 g/mol	logS: -2.79498	SlogP: 1.0583	Reactive groups: 0

Topological Properties
Globularity: 0.0889923	Sterimol/B1: 3.80214	Sterimol/B2: 3.89762	Sterimol/B3: 4.51756
Sterimol/B4: 4.61381	Sterimol/L: 17.836

Surface and Volume Properties
Accessible surface: 552.607	Positive charged surface: 379.206	Negative charged surface: 173.401	Volume: 311.625
Hydrophobic surface: 423.931	Hydrophilic surface: 128.676

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:

MMs01296791
ENAMINE-ZINC03178780