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MMsINC code: MMs02937904

Type: Neutral
Formula: C₂₀H₁₅BrN₂O₅S

SMILES:

Brc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)Nc2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C20H15BrN2O5S/c21-14-6-4-7-15(12-14)23-29(27,28)16-8-3-5-13(11-16)19(24)22-18-10-2-1-9-17(18)20(25)26/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)=82.5378 kcal/mol

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

Topological Properties
Globularity: 0.0779974	Sterimol/B1: 3.39101	Sterimol/B2: 4.82437	Sterimol/B3: 4.96713
Sterimol/B4: 6.0643	Sterimol/L: 18.4531

Surface and Volume Properties
Accessible surface: 652.434	Positive charged surface: 290.929	Negative charged surface: 361.505	Volume: 371.375
Hydrophobic surface: 457.443	Hydrophilic surface: 194.991

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

MMs02937905
PUBCHEM-ZINC02850466