MMsINC Database Search


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

MMsINC code: MMs00844520

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

s1c2cc(ccc2nc1C)CCO

InChI:

InChI=1/C10H11NOS/c1-7-11-9-3-2-8(4-5-12)6-10(9)13-7/h2-3,6,12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4146 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.89477	SlogP: 2.13949	Reactive groups: 0

Topological Properties
Globularity: 0.0469569	Sterimol/B1: 2.50371	Sterimol/B2: 3.15277	Sterimol/B3: 3.39985
Sterimol/B4: 4.67634	Sterimol/L: 13.5035

Surface and Volume Properties
Accessible surface: 400.533	Positive charged surface: 245.022	Negative charged surface: 155.511	Volume: 184.25
Hydrophobic surface: 323.846	Hydrophilic surface: 76.687

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.