MMsINC Database Search


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MMsINC code: MMs02739630

Type: Neutral
Formula: C₁₃H₉BrClNO₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2979 kcal/mol

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

Topological Properties
Globularity: 0.228603	Sterimol/B1: 2.80885	Sterimol/B2: 4.26695	Sterimol/B3: 5.66283
Sterimol/B4: 5.8338	Sterimol/L: 13.7344

Surface and Volume Properties
Accessible surface: 521.39	Positive charged surface: 193.997	Negative charged surface: 327.393	Volume: 276.75
Hydrophobic surface: 353.115	Hydrophilic surface: 168.275

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

MMs02739631
PUBCHEM-ZINC00855875