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MMsINC code: MMs02324122

Type: Neutral
Formula: C₈H₈Cl₂O₅S

SMILES:

Clc1cc(Cl)ccc1OCCOS(O)(=O)=O

InChI:

InChI=1/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4667 kcal/mol

Physical Properties
Molecular Weight: 287.119 g/mol	logS: -3.17895	SlogP: 1.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0366187	Sterimol/B1: 2.42878	Sterimol/B2: 3.00617	Sterimol/B3: 3.50607
Sterimol/B4: 5.98364	Sterimol/L: 14.4768

Surface and Volume Properties
Accessible surface: 456.493	Positive charged surface: 174.558	Negative charged surface: 281.935	Volume: 208.125
Hydrophobic surface: 315.527	Hydrophilic surface: 140.966

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02324123
NCID-ZINC01692372