MMsINC Database Search


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MMsINC code: MMs00505399

Type: Neutral
Formula: C₁₉H₁₇N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C19H16N2S/c1-2-7-15(8-3-1)12-13-21-17-10-5-4-9-16(17)20-19(21)18-11-6-14-22-18/h1-11,14H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1323 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -5.81178	SlogP: 4.69297	Reactive groups: 0

Topological Properties
Globularity: 0.0532669	Sterimol/B1: 3.39096	Sterimol/B2: 3.81301	Sterimol/B3: 3.95904
Sterimol/B4: 8.14607	Sterimol/L: 14.8577

Surface and Volume Properties
Accessible surface: 546.568	Positive charged surface: 301.138	Negative charged surface: 245.43	Volume: 307
Hydrophobic surface: 500.809	Hydrophilic surface: 45.759

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

MMs00505400
CHEMBLOCK-ZINC00549850