MMsINC Database Search


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

MMsINC code: MMs02458112

Type: Neutral
Formula: C₁₂H₂₀NS+

SMILES:

[S+](C)(C)c1ccccc1NC(C)(C)C

InChI:

InChI=1/C12H20NS/c1-12(2,3)13-10-8-6-7-9-11(10)14(4)5/h6-9,13H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5549 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -3.05399	SlogP: 3.1338	Reactive groups: 0

Topological Properties
Globularity: 0.158001	Sterimol/B1: 2.27013	Sterimol/B2: 4.44775	Sterimol/B3: 4.89475
Sterimol/B4: 5.22977	Sterimol/L: 11.3

Surface and Volume Properties
Accessible surface: 440.96	Positive charged surface: 292.243	Negative charged surface: 148.717	Volume: 229.125
Hydrophobic surface: 328.54	Hydrophilic surface: 112.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules: no related molecules available.