MMsINC Database Search


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

MMsINC code: MMs00731006

Type: Neutral
Formula: C₁₆H₁₅NOS

SMILES:

s1c2c(nc1-c1ccccc1OCCC)cccc2

InChI:

InChI=1/C16H15NOS/c1-2-11-18-14-9-5-3-7-12(14)16-17-13-8-4-6-10-15(13)19-16/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3458 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -5.33501	SlogP: 4.7521	Reactive groups: 0

Topological Properties
Globularity: 0.0116971	Sterimol/B1: 2.3773	Sterimol/B2: 2.38232	Sterimol/B3: 2.57516
Sterimol/B4: 9.22034	Sterimol/L: 14.392

Surface and Volume Properties
Accessible surface: 511.169	Positive charged surface: 309.315	Negative charged surface: 201.854	Volume: 266.875
Hydrophobic surface: 464.117	Hydrophilic surface: 47.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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.