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MMsINC code: MMs00172369

Type: Neutral
Formula: C₂₀H₁₅BrN₂O₅S

SMILES:

Brc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(ccc3)C(O)=O)ccc2)cc1

InChI:

InChI=1/C20H15BrN2O5S/c21-15-7-9-16(10-8-15)22-19(24)13-3-2-6-18(12-13)29(27,28)23-17-5-1-4-14(11-17)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)=79.1593 kcal/mol

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

Topological Properties
Globularity: 0.104189	Sterimol/B1: 3.7097	Sterimol/B2: 4.71285	Sterimol/B3: 5.30331
Sterimol/B4: 6.47869	Sterimol/L: 18.5716

Surface and Volume Properties
Accessible surface: 668.106	Positive charged surface: 295.577	Negative charged surface: 372.529	Volume: 371.25
Hydrophobic surface: 455.122	Hydrophilic surface: 212.984

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

MMs00172370
ASINEX-ZINC00805454