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MMsINC code: MMs01326430

Type: Neutral
Formula: C₁₃H₈Cl₂O₂S

SMILES:

Clc1c(cccc1Cl)\C=C(\C(O)=O)/c1sccc1

InChI:

InChI=1/C13H8Cl2O2S/c14-10-4-1-3-8(12(10)15)7-9(13(16)17)11-5-2-6-18-11/h1-7H,(H,16,17)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7394 kcal/mol

Physical Properties
Molecular Weight: 299.177 g/mol	logS: -4.91284	SlogP: 4.6801	Reactive groups: 0

Topological Properties
Globularity: 0.119112	Sterimol/B1: 2.097	Sterimol/B2: 3.84227	Sterimol/B3: 4.91925
Sterimol/B4: 6.07751	Sterimol/L: 12.7675

Surface and Volume Properties
Accessible surface: 459.833	Positive charged surface: 178.572	Negative charged surface: 281.261	Volume: 244.5
Hydrophobic surface: 368.766	Hydrophilic surface: 91.067

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

MMs01326431
ENAMINE-ZINC03243828