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MMsINC code: MMs00196589

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₅S

SMILES:

Brc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9294 kcal/mol

Physical Properties
Molecular Weight: 455.329 g/mol	logS: -4.98264	SlogP: 3.4301	Reactive groups: 0

Topological Properties
Globularity: 0.0713871	Sterimol/B1: 3.07339	Sterimol/B2: 3.12372	Sterimol/B3: 5.03563
Sterimol/B4: 6.23883	Sterimol/L: 16.8528

Surface and Volume Properties
Accessible surface: 616.602	Positive charged surface: 325.959	Negative charged surface: 290.643	Volume: 358.625
Hydrophobic surface: 414.575	Hydrophilic surface: 202.027

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs00196590
ASINEX-ZINC00859479