MMsINC Database Search


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MMsINC code: MMs02292661

Type: Neutral
Formula: C₁₉H₁₄NS+

SMILES:

s1c2[n+](cccc2)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H14NS/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)21-17-13-7-8-14-20(17)18/h1-14H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0786 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -6.63867	SlogP: 4.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0915952	Sterimol/B1: 2.47873	Sterimol/B2: 3.11151	Sterimol/B3: 3.62981
Sterimol/B4: 8.59918	Sterimol/L: 14.1337

Surface and Volume Properties
Accessible surface: 500.424	Positive charged surface: 273.877	Negative charged surface: 226.547	Volume: 287
Hydrophobic surface: 479.87	Hydrophilic surface: 20.554

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.