MMsINC Database Search


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MMsINC code: MMs00505364

Type: Neutral
Formula: C₁₈H₁₅N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C18H14N2S/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-18(20)17-11-6-12-21-17/h1-12H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6869 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.75031	SlogP: 4.4986	Reactive groups: 0

Topological Properties
Globularity: 0.162889	Sterimol/B1: 2.2659	Sterimol/B2: 2.5316	Sterimol/B3: 4.81994
Sterimol/B4: 7.86577	Sterimol/L: 13.1441

Surface and Volume Properties
Accessible surface: 505.707	Positive charged surface: 288.163	Negative charged surface: 217.545	Volume: 290.375
Hydrophobic surface: 461.341	Hydrophilic surface: 44.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00505365
CHEMBLOCK-ZINC00546513