MMsINC Database Search


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MMsINC code: MMs01749263

Type: Neutral
Formula: C₂₀H₁₈N₃S+

SMILES:

s1cccc1\C=N\c1cc2[nH+]c(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C20H17N3S/c1-15-22-19-12-17(21-13-18-8-5-11-24-18)9-10-20(19)23(15)14-16-6-3-2-4-7-16/h2-13H,14H2,1H3/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9159 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.1658	SlogP: 4.89062	Reactive groups: 0

Topological Properties
Globularity: 0.0595071	Sterimol/B1: 2.13879	Sterimol/B2: 2.32809	Sterimol/B3: 5.01761
Sterimol/B4: 7.27067	Sterimol/L: 18.9692

Surface and Volume Properties
Accessible surface: 608.105	Positive charged surface: 342.25	Negative charged surface: 265.855	Volume: 330.75
Hydrophobic surface: 540.476	Hydrophilic surface: 67.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01749264
IBS-ZINC00535341