MMsINC Database Search


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MMsINC code: MMs01326431

Type: Ionized
Formula: C₁₃H₇Cl₂O₂S-

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)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6092 kcal/mol

Physical Properties
Molecular Weight: 298.169 g/mol	logS: -5.17329	SlogP: 3.3454	Reactive groups: 0

Topological Properties
Globularity: 0.244727	Sterimol/B1: 2.32462	Sterimol/B2: 3.7569	Sterimol/B3: 5.55084
Sterimol/B4: 6.21977	Sterimol/L: 11.9372

Surface and Volume Properties
Accessible surface: 461.87	Positive charged surface: 163.614	Negative charged surface: 298.256	Volume: 245.875
Hydrophobic surface: 376.685	Hydrophilic surface: 85.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01326430
ENAMINE-ZINC03243828