MMsINC Database Search


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MMsINC code: MMs00019702

Type: Neutral
Formula: C₉H₁₀NS+

SMILES:

s1c2c([n+](c1)CC)cccc2

InChI:

InChI=1/C9H10NS/c1-2-10-7-11-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0122 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -2.26682	SlogP: 2.4751	Reactive groups: 0

Topological Properties
Globularity: 0.0755319	Sterimol/B1: 2.14364	Sterimol/B2: 3.08722	Sterimol/B3: 3.45599
Sterimol/B4: 5.74136	Sterimol/L: 10.4559

Surface and Volume Properties
Accessible surface: 347.791	Positive charged surface: 210.107	Negative charged surface: 137.683	Volume: 163.75
Hydrophobic surface: 293.368	Hydrophilic surface: 54.423

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

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Ions/Tautomers related molecules: no related molecules available.