MMsINC Database Search


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MMsINC code: MMs01678649

Type: Neutral
Formula: C₁₈H₁₅N₅OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nnnn1-c1ccccc1C

InChI:

InChI=1/C18H15N5OS/c1-12-6-2-5-9-16(12)23-18(20-21-22-23)25-11-17(24)14-10-19-15-8-4-3-7-13(14)15/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6734 kcal/mol

Physical Properties
Molecular Weight: 349.418 g/mol	logS: -5.22609	SlogP: 3.42702	Reactive groups: 0

Topological Properties
Globularity: 0.0269418	Sterimol/B1: 2.37577	Sterimol/B2: 3.85558	Sterimol/B3: 4.50652
Sterimol/B4: 5.90462	Sterimol/L: 17.8505

Surface and Volume Properties
Accessible surface: 590.451	Positive charged surface: 279.76	Negative charged surface: 270.763	Volume: 319.375
Hydrophobic surface: 456.005	Hydrophilic surface: 134.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.