MMsINC Database Search


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

MMsINC code: MMs01232102

Type: Neutral
Formula: C₁₈H₁₇N₂S+

SMILES:

S1CCCn2c1[n+](cc2-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H17N2S/c1-3-8-15(9-4-1)17-14-20(16-10-5-2-6-11-16)18-19(17)12-7-13-21-18/h1-6,8-11,14H,7,12-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3567 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.94552	SlogP: 4.194	Reactive groups: 0

Topological Properties
Globularity: 0.0513231	Sterimol/B1: 2.81566	Sterimol/B2: 3.38687	Sterimol/B3: 3.6006
Sterimol/B4: 8.0178	Sterimol/L: 15.1733

Surface and Volume Properties
Accessible surface: 523.351	Positive charged surface: 324.714	Negative charged surface: 198.637	Volume: 288.375
Hydrophobic surface: 466.953	Hydrophilic surface: 56.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.