MMsINC Database Search


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MMsINC code: MMs01609026

Type: Neutral
Formula: C₁₉H₁₇N₅OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nnnn1-c1c(cccc1C)C

InChI:

InChI=1/C19H17N5OS/c1-12-6-5-7-13(2)18(12)24-19(21-22-23-24)26-11-17(25)15-10-20-16-9-4-3-8-14(15)16/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.347 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -5.38656	SlogP: 3.73544	Reactive groups: 0

Topological Properties
Globularity: 0.0578371	Sterimol/B1: 2.46	Sterimol/B2: 3.70578	Sterimol/B3: 5.93845
Sterimol/B4: 6.03307	Sterimol/L: 17.5714

Surface and Volume Properties
Accessible surface: 605.53	Positive charged surface: 294.908	Negative charged surface: 272.4	Volume: 335.25
Hydrophobic surface: 480.025	Hydrophilic surface: 125.505

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.