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MMsINC code: MMs03086691

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(O)=O)c2ncccc2)cc1

InChI:

InChI=1/C13H11ClN2O4S/c14-10-4-6-11(7-5-10)21(19,20)16(9-13(17)18)12-3-1-2-8-15-12/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0831 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -2.90555	SlogP: 2.0149	Reactive groups: 0

Topological Properties
Globularity: 0.128015	Sterimol/B1: 2.51331	Sterimol/B2: 3.53066	Sterimol/B3: 5.2127
Sterimol/B4: 7.22955	Sterimol/L: 13.2733

Surface and Volume Properties
Accessible surface: 501.034	Positive charged surface: 229.245	Negative charged surface: 271.789	Volume: 263.125
Hydrophobic surface: 358.736	Hydrophilic surface: 142.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03086692
PUBCHEM-ZINC04002306