MMsINC Database Search


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MMsINC code: MMs00852234

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CC(=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C19H17N3S/c1-13-9-10-22-17(12-13)21-18(16-8-5-11-23-16)19(22)20-15-7-4-3-6-14(15)2/h3-12,20H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8626 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -5.03151	SlogP: 4.97032	Reactive groups: 0

Topological Properties
Globularity: 0.127533	Sterimol/B1: 2.29433	Sterimol/B2: 3.65106	Sterimol/B3: 4.48928
Sterimol/B4: 11.0958	Sterimol/L: 13.2936

Surface and Volume Properties
Accessible surface: 572.184	Positive charged surface: 335.4	Negative charged surface: 236.783	Volume: 318.125
Hydrophobic surface: 522.812	Hydrophilic surface: 49.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00852235
CHEMDIV-ZINC00427498