MMsINC Database Search


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MMsINC code: MMs00190125

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1c2N=C3N(CCCCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1

InChI:

InChI=1/C19H19N3O2S/c1-12-15-18(21-14-10-6-3-7-11-22(14)19(15)24)25-16(12)17(23)20-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8512 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.96992	SlogP: 4.36862	Reactive groups: 0

Topological Properties
Globularity: 0.025589	Sterimol/B1: 2.04347	Sterimol/B2: 3.03542	Sterimol/B3: 3.22057
Sterimol/B4: 6.39294	Sterimol/L: 18.6225

Surface and Volume Properties
Accessible surface: 581.228	Positive charged surface: 347.604	Negative charged surface: 233.625	Volume: 326.5
Hydrophobic surface: 509.713	Hydrophilic surface: 71.515

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.