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MMsINC code: MMs03123961

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)=63.568 kcal/mol

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

Topological Properties
Globularity: 0.140873	Sterimol/B1: 2.47522	Sterimol/B2: 4.53631	Sterimol/B3: 4.91511
Sterimol/B4: 5.3684	Sterimol/L: 12.6421

Surface and Volume Properties
Accessible surface: 435.487	Positive charged surface: 183.29	Negative charged surface: 252.197	Volume: 228.75
Hydrophobic surface: 346.827	Hydrophilic surface: 88.66

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

MMs03123962
PUBCHEM-ZINC04472605