MMsINC Database Search


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

MMsINC code: MMs02721614

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₃S

SMILES:

Brc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ncccc2)ccc1

InChI:

InChI=1/C21H20BrN3O3S/c1-16-8-10-20(11-9-16)29(27,28)25(19-7-4-5-17(22)13-19)15-21(26)24-14-18-6-2-3-12-23-18/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)=83.8307 kcal/mol

Physical Properties
Molecular Weight: 474.379 g/mol	logS: -5.52186	SlogP: 3.93062	Reactive groups: 0

Topological Properties
Globularity: 0.0866178	Sterimol/B1: 2.24905	Sterimol/B2: 3.43097	Sterimol/B3: 5.05798
Sterimol/B4: 11.5071	Sterimol/L: 17.5597

Surface and Volume Properties
Accessible surface: 710.165	Positive charged surface: 374.352	Negative charged surface: 335.812	Volume: 396.5
Hydrophobic surface: 610.232	Hydrophilic surface: 99.933

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.