MMsINC Database Search


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MMsINC code: MMs01347408

Type: Neutral
Formula: C₁₃H₈Cl₂O₃S

SMILES:

Clc1cc(ccc1)C(OCC(=O)c1sc(Cl)cc1)=O

InChI:

InChI=1/C13H8Cl2O3S/c14-9-3-1-2-8(6-9)13(17)18-7-10(16)11-4-5-12(15)19-11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.372 kcal/mol

Physical Properties
Molecular Weight: 315.176 g/mol	logS: -5.45237	SlogP: 4.0946	Reactive groups: 0

Topological Properties
Globularity: 0.00346507	Sterimol/B1: 2.37414	Sterimol/B2: 2.37597	Sterimol/B3: 3.02123
Sterimol/B4: 6.01069	Sterimol/L: 17.0238

Surface and Volume Properties
Accessible surface: 515.63	Positive charged surface: 176.902	Negative charged surface: 338.728	Volume: 254.375
Hydrophobic surface: 441.914	Hydrophilic surface: 73.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.