MMsINC Database Search


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MMsINC code: MMs00140009

Type: Neutral
Formula: C₁₄H₁₃N₂S+

SMILES:

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

InChI:

InChI=1/C14H12N2S/c1-2-9-16-12-7-4-3-6-11(12)15-14(16)13-8-5-10-17-13/h2-8,10H,1,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.088 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -4.47864	SlogP: 3.6363	Reactive groups: 0

Topological Properties
Globularity: 0.0616765	Sterimol/B1: 2.13587	Sterimol/B2: 2.48129	Sterimol/B3: 3.46551
Sterimol/B4: 8.55875	Sterimol/L: 13.1809

Surface and Volume Properties
Accessible surface: 456.757	Positive charged surface: 247.555	Negative charged surface: 209.202	Volume: 240
Hydrophobic surface: 369.687	Hydrophilic surface: 87.07

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

MMs00140010
ASINEX-ZINC00572385