MMsINC Database Search


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

MMsINC code: MMs00317729

Type: Neutral
Formula: C₁₄H₁₈NS+

SMILES:

s1c(ccc1C)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C14H17NS/c1-12-7-8-14(16-12)11-15-10-9-13-5-3-2-4-6-13/h2-8,15H,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4546 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -3.05042	SlogP: 2.62899	Reactive groups: 0

Topological Properties
Globularity: 0.0361414	Sterimol/B1: 2.555	Sterimol/B2: 2.70277	Sterimol/B3: 3.85977
Sterimol/B4: 5.19807	Sterimol/L: 17.1258

Surface and Volume Properties
Accessible surface: 504.254	Positive charged surface: 313.546	Negative charged surface: 190.708	Volume: 249.25
Hydrophobic surface: 471.179	Hydrophilic surface: 33.075

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

MMs00317730
ASINEX-ZINC04206704