MMsINC Database Search


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MMsINC code: MMs00920887

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CC=C2C)c1Nc1ccccc1C

InChI:

InChI=1/C19H17N3S/c1-13-7-3-4-9-15(13)20-19-17(16-10-6-12-23-16)21-18-14(2)8-5-11-22(18)19/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)=54.7067 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.71806	SlogP: 4.97032	Reactive groups: 0

Topological Properties
Globularity: 0.113884	Sterimol/B1: 2.2597	Sterimol/B2: 5.73953	Sterimol/B3: 5.78001
Sterimol/B4: 7.55917	Sterimol/L: 13.1352

Surface and Volume Properties
Accessible surface: 568.435	Positive charged surface: 329.72	Negative charged surface: 238.715	Volume: 317
Hydrophobic surface: 528.524	Hydrophilic surface: 39.911

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

MMs00920888
CHEMDIV-ZINC03911496