MMsINC Database Search


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

MMsINC code: MMs02782539

Type: Neutral
Formula: C₂₀H₁₈BrN₃O₃S

SMILES:

Brc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cccnc2)ccc1

InChI:

InChI=1/C20H18BrN3O3S/c1-15-7-9-19(10-8-15)28(26,27)24(18-6-2-4-16(21)12-18)14-20(25)23-17-5-3-11-22-13-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.936 kcal/mol

Physical Properties
Molecular Weight: 460.352 g/mol	logS: -5.4249	SlogP: 3.98652	Reactive groups: 0

Topological Properties
Globularity: 0.0729147	Sterimol/B1: 3.25531	Sterimol/B2: 3.63826	Sterimol/B3: 4.61171
Sterimol/B4: 9.23108	Sterimol/L: 17.9231

Surface and Volume Properties
Accessible surface: 670.814	Positive charged surface: 352.938	Negative charged surface: 317.876	Volume: 379.625
Hydrophobic surface: 574.565	Hydrophilic surface: 96.249

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.