MMsINC Database Search


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MMsINC code: MMs00044252

Type: Neutral
Formula: C₈H₇ClO₄S

SMILES:

Clc1cc(S(=O)(=O)C)c(cc1)C(O)=O

InChI:

InChI=1/C8H7ClO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9435 kcal/mol

Physical Properties
Molecular Weight: 234.659 g/mol	logS: -2.22926	SlogP: 1.4417	Reactive groups: 0

Topological Properties
Globularity: 0.111404	Sterimol/B1: 2.34421	Sterimol/B2: 3.5515	Sterimol/B3: 4.39569
Sterimol/B4: 5.78541	Sterimol/L: 10.8243

Surface and Volume Properties
Accessible surface: 373.817	Positive charged surface: 151.481	Negative charged surface: 222.336	Volume: 178.625
Hydrophobic surface: 243.208	Hydrophilic surface: 130.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00044253
APOLLO-ZINC00154105