MMsINC Database Search


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MMsINC code: MMs02580746

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1c(cnc1NC(=O)CNc1ccccc1OC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.277 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.65537	SlogP: 3.79307	Reactive groups: 0

Topological Properties
Globularity: 0.0422151	Sterimol/B1: 2.47511	Sterimol/B2: 3.87699	Sterimol/B3: 4.35416
Sterimol/B4: 7.43583	Sterimol/L: 19.1911

Surface and Volume Properties
Accessible surface: 641.809	Positive charged surface: 419.344	Negative charged surface: 222.465	Volume: 336.5
Hydrophobic surface: 550.033	Hydrophilic surface: 91.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.