MMsINC Database Search


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

MMsINC code: MMs00379061

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S₂

SMILES:

s1cccc1CN(C(=O)CNS(=O)(=O)c1ccccc1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C19H25N3O4S2/c1-19(2,3)21-17(23)14-22(13-15-8-7-11-27-15)18(24)12-20-28(25,26)16-9-5-4-6-10-16/h4-11,20H,12-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.563 kcal/mol

Physical Properties
Molecular Weight: 423.558 g/mol	logS: -4.01821	SlogP: 2.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0628954	Sterimol/B1: 3.38558	Sterimol/B2: 3.69717	Sterimol/B3: 3.79729
Sterimol/B4: 8.95599	Sterimol/L: 18.1117

Surface and Volume Properties
Accessible surface: 670.12	Positive charged surface: 365.334	Negative charged surface: 304.786	Volume: 385.375
Hydrophobic surface: 471.516	Hydrophilic surface: 198.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.