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MMsINC code: MMs00127054

Type: Neutral
Formula: C₁₀H₁₂ClNO₄S

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(O)=O)c1C

InChI:

InChI=1/C10H12ClNO4S/c1-7-8(11)4-3-5-9(7)12(6-10(13)14)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3751 kcal/mol

Physical Properties
Molecular Weight: 277.728 g/mol	logS: -2.18904	SlogP: 1.49902	Reactive groups: 0

Topological Properties
Globularity: 0.26006	Sterimol/B1: 2.36013	Sterimol/B2: 3.05508	Sterimol/B3: 5.26339
Sterimol/B4: 6.53634	Sterimol/L: 10.744

Surface and Volume Properties
Accessible surface: 426.628	Positive charged surface: 196.956	Negative charged surface: 229.673	Volume: 226.875
Hydrophobic surface: 283.14	Hydrophilic surface: 143.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00127055
ASINEX-ZINC00379845