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MMsINC code: MMs03429957

Type: Neutral
Formula: C₁₃H₁₄Cl₂O₄S

SMILES:

Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)C(CC)CS

InChI:

InChI=1/C13H14Cl2O4S/c1-2-7(6-20)13(18)8-3-4-9(12(15)11(8)14)19-5-10(16)17/h3-4,7,20H,2,5-6H2,1H3,(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8513 kcal/mol

Physical Properties
Molecular Weight: 337.223 g/mol	logS: -4.79196	SlogP: 3.5955	Reactive groups: 1

Topological Properties
Globularity: 0.0658272	Sterimol/B1: 2.23133	Sterimol/B2: 2.7023	Sterimol/B3: 5.25151
Sterimol/B4: 6.65962	Sterimol/L: 16.1117

Surface and Volume Properties
Accessible surface: 521.316	Positive charged surface: 272.928	Negative charged surface: 248.388	Volume: 275.375
Hydrophobic surface: 345.666	Hydrophilic surface: 175.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03429958
PUBCHEM-ZINC05887791