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MMsINC code: MMs02202440

Type: Neutral
Formula: C₂₁H₁₇BrN₂O₅S

SMILES:

Brc1ccc(NS(=O)(=O)c2cc(ccc2C)C(=O)Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7744 kcal/mol

Physical Properties
Molecular Weight: 489.346 g/mol	logS: -6.23697	SlogP: 4.50882	Reactive groups: 0

Topological Properties
Globularity: 0.166535	Sterimol/B1: 2.47114	Sterimol/B2: 4.64767	Sterimol/B3: 5.1843
Sterimol/B4: 10.1094	Sterimol/L: 15.5847

Surface and Volume Properties
Accessible surface: 675.581	Positive charged surface: 312.273	Negative charged surface: 363.308	Volume: 387.375
Hydrophobic surface: 486.817	Hydrophilic surface: 188.764

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules

MMs02202441
NANOSIN-ZINC03020578