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MMsINC code: MMs02411201

Type: Neutral
Formula: C₁₃H₉ClO₂S

SMILES:

Clc1ccc(cc1)C(=O)\C=C(/O)\c1sccc1

InChI:

InChI=1/C13H9ClO2S/c14-10-5-3-9(4-6-10)11(15)8-12(16)13-2-1-7-17-13/h1-8,16H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2574 kcal/mol

Physical Properties
Molecular Weight: 264.732 g/mol	logS: -4.17855	SlogP: 4.1833	Reactive groups: 1

Topological Properties
Globularity: 0.00211198	Sterimol/B1: 2.25854	Sterimol/B2: 2.34602	Sterimol/B3: 3.80739
Sterimol/B4: 4.38159	Sterimol/L: 15.8069

Surface and Volume Properties
Accessible surface: 460.977	Positive charged surface: 174.097	Negative charged surface: 286.88	Volume: 229
Hydrophobic surface: 402.74	Hydrophilic surface: 58.237

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

MMs02411205 NCID-ZINC04876972	MMs02411204 NCID-ZINC04876972	MMs02411202 NCID-ZINC04876972
MMs02411203 NCID-ZINC04876972