MMsINC Database Search


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MMsINC code: MMs02601362

Type: Ionized
Formula: C₆H₂Cl₃O₃S-

SMILES:

Clc1c(Cl)c(Cl)ccc1S(=O)(=O)[O-]

InChI:

InChI=1/C6H3Cl3O3S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8384 kcal/mol

Physical Properties
Molecular Weight: 260.504 g/mol	logS: -3.70934	SlogP: 2.5509	Reactive groups: 0

Topological Properties
Globularity: 0.0485164	Sterimol/B1: 2.51984	Sterimol/B2: 3.05245	Sterimol/B3: 3.05268
Sterimol/B4: 6.03785	Sterimol/L: 10.519

Surface and Volume Properties
Accessible surface: 359.41	Positive charged surface: 56.7851	Negative charged surface: 302.625	Volume: 172
Hydrophobic surface: 253.846	Hydrophilic surface: 105.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02601361
OTAVA-ZINC05553310