MMsINC Database Search


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

MMsINC code: MMs00255021

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H19N3O2S/c23-25(24,18-9-8-16-5-1-2-6-17(16)15-18)22-13-11-21(12-14-22)19-7-3-4-10-20-19/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.61 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.10003	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.198399	Sterimol/B1: 2.59427	Sterimol/B2: 4.16439	Sterimol/B3: 4.27157
Sterimol/B4: 8.18611	Sterimol/L: 13.9847

Surface and Volume Properties
Accessible surface: 578.676	Positive charged surface: 349.06	Negative charged surface: 219.641	Volume: 327.25
Hydrophobic surface: 502.937	Hydrophilic surface: 75.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.