MMsINC Database Search


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

MMsINC code: MMs03242378

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

SCCNCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C13H18N2OS/c1-16-11-2-3-13-12(8-11)10(9-15-13)4-5-14-6-7-17/h2-3,8-9,14-15,17H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.117 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -2.51559	SlogP: 2.23837	Reactive groups: 1

Topological Properties
Globularity: 0.0420696	Sterimol/B1: 2.54279	Sterimol/B2: 3.21807	Sterimol/B3: 3.50817
Sterimol/B4: 7.88475	Sterimol/L: 15.6878

Surface and Volume Properties
Accessible surface: 516.913	Positive charged surface: 360.185	Negative charged surface: 151.169	Volume: 251
Hydrophobic surface: 383.437	Hydrophilic surface: 133.476

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