MMsINC Database Search


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

MMsINC code: MMs02146453

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

s1c(ccc1C(=O)NC(=O)Nc1ncccc1C)C(C)(C)C

InChI:

InChI=1/C16H19N3O2S/c1-10-6-5-9-17-13(10)18-15(21)19-14(20)11-7-8-12(22-11)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8078 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.52236	SlogP: 3.71092	Reactive groups: 0

Topological Properties
Globularity: 0.0208156	Sterimol/B1: 1.98728	Sterimol/B2: 3.62154	Sterimol/B3: 3.62726
Sterimol/B4: 6.74369	Sterimol/L: 18.0927

Surface and Volume Properties
Accessible surface: 568.35	Positive charged surface: 346.974	Negative charged surface: 221.377	Volume: 299.75
Hydrophobic surface: 419.958	Hydrophilic surface: 148.392

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.