MMsINC Database Search


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MMsINC code: MMs00330597

Type: Neutral
Formula: C₁₅H₁₅N₂S+

SMILES:

S(Cc1[nH+]c2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C15H14N2S/c1-17-14-10-6-5-9-13(14)16-15(17)11-18-12-7-3-2-4-8-12/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0416 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.29532	SlogP: 3.9103	Reactive groups: 0

Topological Properties
Globularity: 0.0352416	Sterimol/B1: 2.14112	Sterimol/B2: 2.971	Sterimol/B3: 3.11615
Sterimol/B4: 6.7013	Sterimol/L: 16.1895

Surface and Volume Properties
Accessible surface: 497.407	Positive charged surface: 310.15	Negative charged surface: 187.257	Volume: 258.625
Hydrophobic surface: 401.73	Hydrophilic surface: 95.677

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

MMs00330598
ASINEX-ZINC04385922