MMsINC Database Search


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MMsINC code: MMs00499059

Type: Neutral
Formula: C₁₄H₁₅N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C14H14N2S/c1-2-9-16-12-7-4-3-6-11(12)15-14(16)13-8-5-10-17-13/h3-8,10H,2,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3734 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -4.51139	SlogP: 3.8603	Reactive groups: 0

Topological Properties
Globularity: 0.0606106	Sterimol/B1: 2.17238	Sterimol/B2: 2.72519	Sterimol/B3: 3.29046
Sterimol/B4: 8.47114	Sterimol/L: 13.0713

Surface and Volume Properties
Accessible surface: 462.872	Positive charged surface: 272.039	Negative charged surface: 190.833	Volume: 246.25
Hydrophobic surface: 396.076	Hydrophilic surface: 66.796

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

MMs00499060
CHEMBLOCK-ZINC00109250