MMsINC Database Search


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

MMsINC code: MMs00433094

Type: Neutral
Formula: C₂₀H₁₉N₂S+

SMILES:

S\1c2c(N(C)/C/1=C/c1[n+](c3c(cccc3)c(c1)C)C)cccc2

InChI:

InChI=1/C20H19N2S/c1-14-12-15(21(2)17-9-5-4-8-16(14)17)13-20-22(3)18-10-6-7-11-19(18)23-20/h4-13H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.207 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -5.36705	SlogP: 4.87242	Reactive groups: 0

Topological Properties
Globularity: 0.0733298	Sterimol/B1: 2.17229	Sterimol/B2: 2.38212	Sterimol/B3: 4.54649
Sterimol/B4: 7.55819	Sterimol/L: 16.6277

Surface and Volume Properties
Accessible surface: 559.584	Positive charged surface: 354.596	Negative charged surface: 199.301	Volume: 317.75
Hydrophobic surface: 496.414	Hydrophilic surface: 63.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.