MMsINC Database Search


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

MMsINC code: MMs03456790

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂S

SMILES:

Brc1ccc(nc1C)NC(=S)NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H16BrN3O2S/c1-3-22-12-6-4-11(5-7-12)15(21)20-16(23)19-14-9-8-13(17)10(2)18-14/h4-9H,3H2,1-2H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.736 kcal/mol

Physical Properties
Molecular Weight: 394.293 g/mol	logS: -5.65285	SlogP: 3.67802	Reactive groups: 0

Topological Properties
Globularity: 0.00482946	Sterimol/B1: 2.47486	Sterimol/B2: 2.50546	Sterimol/B3: 3.87328
Sterimol/B4: 5.20814	Sterimol/L: 20.6315

Surface and Volume Properties
Accessible surface: 605.533	Positive charged surface: 321.251	Negative charged surface: 284.282	Volume: 319.625
Hydrophobic surface: 461.66	Hydrophilic surface: 143.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.