MMsINC Database Search


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MMsINC code: MMs02324123

Type: Ionized
Formula: C₈H₇Cl₂O₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5403 kcal/mol

Physical Properties
Molecular Weight: 286.111 g/mol	logS: -3.25047	SlogP: 1.849	Reactive groups: 0

Topological Properties
Globularity: 0.0832624	Sterimol/B1: 2.74354	Sterimol/B2: 3.00345	Sterimol/B3: 3.98976
Sterimol/B4: 5.43557	Sterimol/L: 13.8791

Surface and Volume Properties
Accessible surface: 452.922	Positive charged surface: 152.42	Negative charged surface: 300.502	Volume: 206
Hydrophobic surface: 320.065	Hydrophilic surface: 132.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02324122
NCID-ZINC01692372