MMsINC Database Search


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

MMsINC code: MMs02038528

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCC=C

InChI:

InChI=1/C19H21N3O2S/c1-2-10-20-18(23)19(24)21-13-16(17-8-5-12-25-17)22-11-9-14-6-3-4-7-15(14)22/h2-8,12,16H,1,9-11,13H2,(H,20,23)(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.921 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.9121	SlogP: 2.36577	Reactive groups: 0

Topological Properties
Globularity: 0.0752526	Sterimol/B1: 3.4598	Sterimol/B2: 4.1073	Sterimol/B3: 5.66158
Sterimol/B4: 7.81159	Sterimol/L: 16.3027

Surface and Volume Properties
Accessible surface: 624.679	Positive charged surface: 365.695	Negative charged surface: 258.983	Volume: 342.625
Hydrophobic surface: 474.924	Hydrophilic surface: 149.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.