MMsINC Database Search


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

MMsINC code: MMs00126363

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1ccccc1OC

InChI:

InChI=1/C19H15N3O2S/c1-24-14-8-3-2-7-13(14)19(23)21-18-17(15-9-6-12-25-15)20-16-10-4-5-11-22(16)18/h2-12H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.576 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.96508	SlogP: 4.37	Reactive groups: 0

Topological Properties
Globularity: 0.0445362	Sterimol/B1: 2.26362	Sterimol/B2: 4.205	Sterimol/B3: 5.50484
Sterimol/B4: 7.83766	Sterimol/L: 13.8593

Surface and Volume Properties
Accessible surface: 584.444	Positive charged surface: 329.438	Negative charged surface: 255.006	Volume: 320.625
Hydrophobic surface: 541.427	Hydrophilic surface: 43.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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.