MMsINC Database Search


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

MMsINC code: MMs01978632

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nccn1-c1ccccc1

InChI:

InChI=1/C19H17N3OS/c23-18(22-12-10-15-6-4-5-9-17(15)22)14-24-19-20-11-13-21(19)16-7-2-1-3-8-16/h1-9,11,13H,10,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.816 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.40442	SlogP: 3.55367	Reactive groups: 0

Topological Properties
Globularity: 0.0242224	Sterimol/B1: 2.9387	Sterimol/B2: 3.04348	Sterimol/B3: 3.1412
Sterimol/B4: 7.26406	Sterimol/L: 16.9147

Surface and Volume Properties
Accessible surface: 583.396	Positive charged surface: 354.086	Negative charged surface: 229.31	Volume: 320.375
Hydrophobic surface: 499.566	Hydrophilic surface: 83.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.