MMsINC Database Search


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

MMsINC code: MMs01691426

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2c(n1C)cccc2

InChI:

InChI=1/C19H19N3O3S/c1-12(26-19-21-14-5-3-4-6-15(14)22(19)2)18(23)20-10-13-7-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.406 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -5.54451	SlogP: 3.7246	Reactive groups: 0

Topological Properties
Globularity: 0.044354	Sterimol/B1: 2.30042	Sterimol/B2: 4.54131	Sterimol/B3: 5.35512
Sterimol/B4: 6.17794	Sterimol/L: 19.7909

Surface and Volume Properties
Accessible surface: 641.431	Positive charged surface: 413.59	Negative charged surface: 227.841	Volume: 341.375
Hydrophobic surface: 477.679	Hydrophilic surface: 163.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.