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MMsINC code: MMs03882192

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6187 kcal/mol

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

Topological Properties
Globularity: 0.161622	Sterimol/B1: 4.04301	Sterimol/B2: 4.38821	Sterimol/B3: 4.82435
Sterimol/B4: 9.55945	Sterimol/L: 14.1151

Surface and Volume Properties
Accessible surface: 587.952	Positive charged surface: 257.788	Negative charged surface: 330.164	Volume: 315.125
Hydrophobic surface: 445.498	Hydrophilic surface: 142.454

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

MMs03882193
PUBCHEM-ZINC06863982