MMsINC Database Search


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

MMsINC code: MMs00134696

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3OS/c23-18(12-15-4-3-11-24-15)20-14-9-7-13(8-10-14)19-21-16-5-1-2-6-17(16)22-19/h1-11H,12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9251 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.32837	SlogP: 4.47257	Reactive groups: 0

Topological Properties
Globularity: 0.0225542	Sterimol/B1: 3.1169	Sterimol/B2: 3.88695	Sterimol/B3: 4.21662
Sterimol/B4: 5.08694	Sterimol/L: 19.1765

Surface and Volume Properties
Accessible surface: 596.85	Positive charged surface: 320.083	Negative charged surface: 276.767	Volume: 314.75
Hydrophobic surface: 523.296	Hydrophilic surface: 73.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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.