MMsINC Database Search


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

MMsINC code: MMs01238414

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C19H19N3O2S/c1-13(2)20-17(23)12-25-19-21-16-11-7-6-10-15(16)18(24)22(19)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4023 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.78415	SlogP: 3.5923	Reactive groups: 0

Topological Properties
Globularity: 0.060044	Sterimol/B1: 2.86577	Sterimol/B2: 4.41947	Sterimol/B3: 6.11002
Sterimol/B4: 8.10845	Sterimol/L: 15.8082

Surface and Volume Properties
Accessible surface: 621.548	Positive charged surface: 377.529	Negative charged surface: 244.019	Volume: 337.125
Hydrophobic surface: 482.541	Hydrophilic surface: 139.007

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.