MMsINC Database Search


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MMsINC code: MMs00609349

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

s1cncc1-c1nc2c(n1CC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C19H16N4OS/c24-18(21-10-14-6-2-1-3-7-14)12-23-16-9-5-4-8-15(16)22-19(23)17-11-20-13-25-17/h1-9,11,13H,10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5285 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.16315	SlogP: 4.009	Reactive groups: 0

Topological Properties
Globularity: 0.0387956	Sterimol/B1: 2.86631	Sterimol/B2: 3.60022	Sterimol/B3: 5.12362
Sterimol/B4: 7.62069	Sterimol/L: 16.6331

Surface and Volume Properties
Accessible surface: 602.201	Positive charged surface: 364.233	Negative charged surface: 237.968	Volume: 326.375
Hydrophobic surface: 493.248	Hydrophilic surface: 108.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.