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MMsINC code: MMs00194962

Type: Neutral
Formula: C₂₀H₁₄BrClN₂O₅S

SMILES:

Brc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(ccc3)C(O)=O)c(Cl)cc2)cc1

InChI:

InChI=1/C20H14BrClN2O5S/c21-13-4-6-14(7-5-13)24-30(28,29)16-8-9-18(22)17(11-16)19(25)23-15-3-1-2-12(10-15)20(26)27/h1-11,24H,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2842 kcal/mol

Physical Properties
Molecular Weight: 509.764 g/mol	logS: -6.81079	SlogP: 4.8538	Reactive groups: 0

Topological Properties
Globularity: 0.164236	Sterimol/B1: 2.39076	Sterimol/B2: 6.14556	Sterimol/B3: 6.52053
Sterimol/B4: 6.78262	Sterimol/L: 15.5329

Surface and Volume Properties
Accessible surface: 680.601	Positive charged surface: 276.468	Negative charged surface: 404.133	Volume: 387
Hydrophobic surface: 480.956	Hydrophilic surface: 199.645

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00194963
ASINEX-ZINC00855876