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MMsINC code: MMs03482856

Type: Neutral
Formula: C₁₃H₉ClO₂S

SMILES:

Clc1sc(C(O)=O)c(c1)\C=C\c1ccccc1

InChI:

InChI=1/C13H9ClO2S/c14-11-8-10(12(17-11)13(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0895 kcal/mol

Physical Properties
Molecular Weight: 264.732 g/mol	logS: -4.76723	SlogP: 4.2701	Reactive groups: 0

Topological Properties
Globularity: 1.16076e-06	Sterimol/B1: 2.1814	Sterimol/B2: 2.1886	Sterimol/B3: 4.3174
Sterimol/B4: 6.1254	Sterimol/L: 13.6834

Surface and Volume Properties
Accessible surface: 466.069	Positive charged surface: 168.957	Negative charged surface: 297.112	Volume: 231.25
Hydrophobic surface: 379.901	Hydrophilic surface: 86.168

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

MMs03482857
PUBCHEM-ZINC05998828