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MMsINC code: MMs00433421

Type: Neutral
Formula: C₁₃H₉BrClNO₄S

SMILES:

Brc1ccc(cc1S(=O)(=O)Nc1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C13H9BrClNO4S/c14-11-6-1-8(13(17)18)7-12(11)21(19,20)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7147 kcal/mol

Physical Properties
Molecular Weight: 390.641 g/mol	logS: -4.8408	SlogP: 3.6015	Reactive groups: 0

Topological Properties
Globularity: 0.268937	Sterimol/B1: 2.98459	Sterimol/B2: 5.26236	Sterimol/B3: 5.5361
Sterimol/B4: 5.87833	Sterimol/L: 11.9212

Surface and Volume Properties
Accessible surface: 507.708	Positive charged surface: 187.762	Negative charged surface: 319.946	Volume: 278.125
Hydrophobic surface: 342.058	Hydrophilic surface: 165.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00433422
ASINEX-ZINC05003926