MMsINC Database Search


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

MMsINC code: MMs01534240

Type: Neutral
Formula: C₉H₉NOS

SMILES:

s1c2c(nc1CCO)cccc2

InChI:

InChI=1/C9H9NOS/c11-6-5-9-10-7-3-1-2-4-8(7)12-9/h1-4,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4903 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.7343	SlogP: 1.83107	Reactive groups: 0

Topological Properties
Globularity: 0.0498419	Sterimol/B1: 2.42575	Sterimol/B2: 3.0415	Sterimol/B3: 3.0482
Sterimol/B4: 4.79572	Sterimol/L: 12.6187

Surface and Volume Properties
Accessible surface: 376.649	Positive charged surface: 226.909	Negative charged surface: 149.74	Volume: 167
Hydrophobic surface: 302.372	Hydrophilic surface: 74.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.