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MMsINC code: MMs01243010

Type: Neutral
Formula: C₁₃H₁₀ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C13H10ClNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3977 kcal/mol

Physical Properties
Molecular Weight: 311.745 g/mol	logS: -3.75041	SlogP: 2.839	Reactive groups: 0

Topological Properties
Globularity: 0.328684	Sterimol/B1: 3.02668	Sterimol/B2: 4.07763	Sterimol/B3: 5.40502
Sterimol/B4: 6.41945	Sterimol/L: 11.5196

Surface and Volume Properties
Accessible surface: 477.269	Positive charged surface: 207.612	Negative charged surface: 269.658	Volume: 251.375
Hydrophobic surface: 322.609	Hydrophilic surface: 154.66

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

MMs01243011
ENAMINE-ZINC01618806