MMsINC Database Search


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MMsINC code: MMs02676701

Type: Neutral
Formula: C₁₀H₁₂NS+

SMILES:

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

InChI:

InChI=1/C10H12NS/c1-2-7-11-8-12-10-6-4-3-5-9(10)11/h3-6,8H,2,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8117 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -2.46859	SlogP: 2.8652	Reactive groups: 0

Topological Properties
Globularity: 0.0625841	Sterimol/B1: 2.51241	Sterimol/B2: 3.09573	Sterimol/B3: 3.36061
Sterimol/B4: 5.77255	Sterimol/L: 11.5236

Surface and Volume Properties
Accessible surface: 374.019	Positive charged surface: 229.506	Negative charged surface: 144.514	Volume: 179.375
Hydrophobic surface: 323.445	Hydrophilic surface: 50.574

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.