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MMsINC code: MMs01388848

Type: Neutral
Formula: C₁₄H₁₁BrClNO₄S

SMILES:

Brc1ccc(S(=O)(=O)Nc2ccc(cc2Cl)C)cc1C(O)=O

InChI:

InChI=1/C14H11BrClNO4S/c1-8-2-5-13(12(16)6-8)17-22(20,21)9-3-4-11(15)10(7-9)14(18)19/h2-7,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1576 kcal/mol

Physical Properties
Molecular Weight: 404.668 g/mol	logS: -5.31472	SlogP: 3.90992	Reactive groups: 0

Topological Properties
Globularity: 0.214138	Sterimol/B1: 3.67359	Sterimol/B2: 4.04429	Sterimol/B3: 4.90997
Sterimol/B4: 6.53694	Sterimol/L: 13.0087

Surface and Volume Properties
Accessible surface: 529.699	Positive charged surface: 213.941	Negative charged surface: 315.758	Volume: 293.125
Hydrophobic surface: 378.612	Hydrophilic surface: 151.087

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

MMs01388849
ENAMINE-ZINC03349747