MMsINC Database Search


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MMsINC code: MMs03521380

Type: Neutral
Formula: C₁₀H₁₀NS+

SMILES:

s1cccc1-c1cc[n+](cc1)C

InChI:

InChI=1/C10H10NS/c1-11-6-4-9(5-7-11)10-3-2-8-12-10/h2-8H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4813 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -2.04529	SlogP: 2.5988	Reactive groups: 0

Topological Properties
Globularity: 0.00796729	Sterimol/B1: 2.18105	Sterimol/B2: 2.51315	Sterimol/B3: 3.48166
Sterimol/B4: 3.95186	Sterimol/L: 12.5612

Surface and Volume Properties
Accessible surface: 374.914	Positive charged surface: 236.115	Negative charged surface: 138.799	Volume: 176.625
Hydrophobic surface: 315.517	Hydrophilic surface: 59.397

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.