MMsINC Database Search


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

MMsINC code: MMs01331547

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

s1cc(c2c1ncnc2OCC(=O)Nc1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O3S/c1-26-16-9-5-8-15(10-16)24-18(25)11-27-20-19-17(14-6-3-2-4-7-14)12-28-21(19)23-13-22-20/h2-10,12-13H,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.496 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -7.3875	SlogP: 4.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0313851	Sterimol/B1: 2.52108	Sterimol/B2: 3.72152	Sterimol/B3: 5.81399
Sterimol/B4: 6.20149	Sterimol/L: 18.7843

Surface and Volume Properties
Accessible surface: 631.33	Positive charged surface: 399.626	Negative charged surface: 226.959	Volume: 357.125
Hydrophobic surface: 518.547	Hydrophilic surface: 112.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.