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MMsINC code: MMs00168259

Type: Neutral
Formula: C₂₀H₁₅BrN₂O₅S

SMILES:

Brc1ccc(cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1)C(O)=O

InChI:

InChI=1/C20H15BrN2O5S/c21-17-11-6-14(20(25)26)12-18(17)29(27,28)23-16-9-7-15(8-10-16)22-19(24)13-4-2-1-3-5-13/h1-12,23H,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7164 kcal/mol

Physical Properties
Molecular Weight: 475.319 g/mol	logS: -6.0765	SlogP: 4.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0895907	Sterimol/B1: 4.30875	Sterimol/B2: 4.49192	Sterimol/B3: 5.28658
Sterimol/B4: 6.0559	Sterimol/L: 16.6576

Surface and Volume Properties
Accessible surface: 653.768	Positive charged surface: 298.967	Negative charged surface: 354.802	Volume: 370.625
Hydrophobic surface: 452.95	Hydrophilic surface: 200.818

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: 1

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Ions/Tautomers related molecules

MMs00168260
ASINEX-ZINC00797211