MMsINC Database Search


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

MMsINC code: MMs00599197

Type: Neutral
Formula: C₉H₁₀NS+

SMILES:

s1c2c(cc1)c([n+](cc2)C)C

InChI:

InChI=1/C9H10NS/c1-7-8-4-6-11-9(8)3-5-10(7)2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4827 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.81018	SlogP: 2.39342	Reactive groups: 0

Topological Properties
Globularity: 0.0326203	Sterimol/B1: 2.03601	Sterimol/B2: 2.1908	Sterimol/B3: 2.50753
Sterimol/B4: 6.71184	Sterimol/L: 10.6591

Surface and Volume Properties
Accessible surface: 343.569	Positive charged surface: 211.615	Negative charged surface: 126.58	Volume: 163
Hydrophobic surface: 298.737	Hydrophilic surface: 44.832

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: no related molecules available.