MMsINC Database Search


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MMsINC code: MMs02758649

Type: Neutral
Formula: C₂₀H₁₆NS+

SMILES:

s1cc([n+]2cc(c(cc12)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C20H16NS/c1-15-14-22-20-12-18(16-8-4-2-5-9-16)19(13-21(15)20)17-10-6-3-7-11-17/h2-14H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.915 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -7.01446	SlogP: 5.12922	Reactive groups: 0

Topological Properties
Globularity: 0.0753431	Sterimol/B1: 3.14707	Sterimol/B2: 3.48634	Sterimol/B3: 5.01107
Sterimol/B4: 5.99342	Sterimol/L: 14.0561

Surface and Volume Properties
Accessible surface: 528.92	Positive charged surface: 287.37	Negative charged surface: 233.616	Volume: 301.75
Hydrophobic surface: 511.251	Hydrophilic surface: 17.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.