MMsINC Database Search


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MMsINC code: MMs01261198

Type: Neutral
Formula: C₁₉H₁₆N₃OS+

SMILES:

s1cccc1C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)c(ccc2)C

InChI:

InChI=1/C19H15N3OS/c1-13-7-5-11-22-17(13)20-16(14-8-3-2-4-9-14)18(22)21-19(23)15-10-6-12-24-15/h2-12H,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.505 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -6.22647	SlogP: 4.04262	Reactive groups: 0

Topological Properties
Globularity: 0.0625624	Sterimol/B1: 2.92154	Sterimol/B2: 4.04776	Sterimol/B3: 5.16322
Sterimol/B4: 7.82717	Sterimol/L: 14.9261

Surface and Volume Properties
Accessible surface: 575.753	Positive charged surface: 309.45	Negative charged surface: 266.303	Volume: 315.625
Hydrophobic surface: 500.839	Hydrophilic surface: 74.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.