MMsINC Database Search


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

MMsINC code: MMs00905264

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1N(CC(=O)Nc2ccc(OCC)cc2)C(=O)c2c1nc(cc2C)C

InChI:

InChI=1/C18H19N3O3S/c1-4-24-14-7-5-13(6-8-14)20-15(22)10-21-18(23)16-11(2)9-12(3)19-17(16)25-21/h5-9H,4,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.132 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.92163	SlogP: 3.19874	Reactive groups: 0

Topological Properties
Globularity: 0.0624389	Sterimol/B1: 2.35796	Sterimol/B2: 4.15385	Sterimol/B3: 4.8685
Sterimol/B4: 6.3982	Sterimol/L: 20.1936

Surface and Volume Properties
Accessible surface: 634.044	Positive charged surface: 392.689	Negative charged surface: 241.355	Volume: 330.5
Hydrophobic surface: 509.737	Hydrophilic surface: 124.307

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.