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MMsINC code: MMs00614502

Type: Neutral
Formula: C₁₁H₈ClNO₂S

SMILES:

Clc1ccc(cc1)C(=O)\C=C/1\SCC(=O)N\1

InChI:

InChI=1/C11H8ClNO2S/c12-8-3-1-7(2-4-8)9(14)5-11-13-10(15)6-16-11/h1-5H,6H2,(H,13,15)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2037 kcal/mol

Physical Properties
Molecular Weight: 253.709 g/mol	logS: -4.3647	SlogP: 2.2271	Reactive groups: 1

Topological Properties
Globularity: 0.00566287	Sterimol/B1: 2.37897	Sterimol/B2: 2.38412	Sterimol/B3: 2.4892
Sterimol/B4: 5.23673	Sterimol/L: 14.9308

Surface and Volume Properties
Accessible surface: 434.55	Positive charged surface: 184.359	Negative charged surface: 250.191	Volume: 213.5
Hydrophobic surface: 288.456	Hydrophilic surface: 146.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00614503
CHEMBRIDGE-ZINC00436473