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MMsINC code: MMs00065322

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)C)cc1C(O)=O

InChI:

InChI=1/C14H12ClNO4S/c1-9-3-2-4-10(7-9)16-21(19,20)11-5-6-13(15)12(8-11)14(17)18/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3321 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -4.22433	SlogP: 3.14742	Reactive groups: 0

Topological Properties
Globularity: 0.313744	Sterimol/B1: 2.35102	Sterimol/B2: 4.38933	Sterimol/B3: 6.18266
Sterimol/B4: 6.23958	Sterimol/L: 12.5113

Surface and Volume Properties
Accessible surface: 506.936	Positive charged surface: 245.584	Negative charged surface: 261.352	Volume: 269.375
Hydrophobic surface: 344.02	Hydrophilic surface: 162.916

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

MMs00065323
ASINEX-ZINC00051778