MMsINC Database Search


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

MMsINC code: MMs02782526

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₃S

SMILES:

Brc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C21H20BrN3O3S/c1-16-2-8-20(9-3-16)29(27,28)25(19-6-4-18(22)5-7-19)15-21(26)24-14-17-10-12-23-13-11-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9877 kcal/mol

Physical Properties
Molecular Weight: 474.379 g/mol	logS: -5.36894	SlogP: 3.93062	Reactive groups: 0

Topological Properties
Globularity: 0.0865187	Sterimol/B1: 2.26874	Sterimol/B2: 3.13613	Sterimol/B3: 5.18559
Sterimol/B4: 11.8121	Sterimol/L: 17.1542

Surface and Volume Properties
Accessible surface: 705.452	Positive charged surface: 387.462	Negative charged surface: 317.99	Volume: 399.375
Hydrophobic surface: 601.667	Hydrophilic surface: 103.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.