MMsINC Database Search


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MMsINC code: MMs00104870

Type: Neutral
Formula: C₁₁H₁₄NOS+

SMILES:

s1c2cc(OC)ccc2[n+](CC)c1C

InChI:

InChI=1/C11H14NOS/c1-4-12-8(2)14-11-7-9(13-3)5-6-10(11)12/h5-7H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2907 kcal/mol

Physical Properties
Molecular Weight: 208.305 g/mol	logS: -2.30949	SlogP: 2.79212	Reactive groups: 0

Topological Properties
Globularity: 0.0452816	Sterimol/B1: 2.0974	Sterimol/B2: 2.42089	Sterimol/B3: 3.41107
Sterimol/B4: 6.5808	Sterimol/L: 12.9291

Surface and Volume Properties
Accessible surface: 414.037	Positive charged surface: 275.115	Negative charged surface: 138.922	Volume: 205.5
Hydrophobic surface: 367.391	Hydrophilic surface: 46.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.