MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02580747

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1c(cnc1NC(=O)CNc1ccc(OC)cc1)Cc1ccccc1

InChI:

InChI=1/C19H19N3O2S/c1-24-16-9-7-15(8-10-16)20-13-18(23)22-19-21-12-17(25-19)11-14-5-3-2-4-6-14/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)=92.1244 kcal/mol

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

Topological Properties
Globularity: 0.0379676	Sterimol/B1: 3.01938	Sterimol/B2: 4.0192	Sterimol/B3: 4.25623
Sterimol/B4: 5.43219	Sterimol/L: 21.0869

Surface and Volume Properties
Accessible surface: 644.009	Positive charged surface: 413.207	Negative charged surface: 230.802	Volume: 335.875
Hydrophobic surface: 544.385	Hydrophilic surface: 99.624

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.