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MMsINC code: MMs00254391

Type: Neutral
Formula: C₁₄H₁₁N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1CC#C)cccc2

InChI:

InChI=1/C14H10N2S/c1-2-9-16-12-7-4-3-6-11(12)15-14(16)13-8-5-10-17-13/h1,3-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9896 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -4.90106	SlogP: 3.08351	Reactive groups: 0

Topological Properties
Globularity: 0.0705256	Sterimol/B1: 2.21953	Sterimol/B2: 2.25481	Sterimol/B3: 4.20956
Sterimol/B4: 7.92858	Sterimol/L: 13.0563

Surface and Volume Properties
Accessible surface: 451.805	Positive charged surface: 224.839	Negative charged surface: 226.966	Volume: 236.125
Hydrophobic surface: 395.293	Hydrophilic surface: 56.512

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

MMs00254392
ASINEX-ZINC01428933