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MMsINC code: MMs03882194

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃S

SMILES:

Clc1cc(ccc1Cl)C(SCC(O)=O)CC(=O)c1ccccc1

InChI:

InChI=1/C17H14Cl2O3S/c18-13-7-6-12(8-14(13)19)16(23-10-17(21)22)9-15(20)11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0276 kcal/mol

Physical Properties
Molecular Weight: 369.268 g/mol	logS: -5.79591	SlogP: 5.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0880045	Sterimol/B1: 4.13012	Sterimol/B2: 4.40479	Sterimol/B3: 5.75369
Sterimol/B4: 6.45183	Sterimol/L: 15.3022

Surface and Volume Properties
Accessible surface: 593.585	Positive charged surface: 262.023	Negative charged surface: 331.562	Volume: 317.125
Hydrophobic surface: 451.534	Hydrophilic surface: 142.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03882195
PUBCHEM-ZINC06863983