MMsINC Database Search


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MMsINC code: MMs00044253

Type: Ionized
Formula: C₈H₆ClO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6575 kcal/mol

Physical Properties
Molecular Weight: 233.651 g/mol	logS: -2.48971	SlogP: 0.107	Reactive groups: 0

Topological Properties
Globularity: 0.117728	Sterimol/B1: 2.19876	Sterimol/B2: 4.19481	Sterimol/B3: 4.28368
Sterimol/B4: 5.49086	Sterimol/L: 10.4436

Surface and Volume Properties
Accessible surface: 373.89	Positive charged surface: 116.514	Negative charged surface: 257.376	Volume: 178.25
Hydrophobic surface: 244.029	Hydrophilic surface: 129.861

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

MMs00044252
APOLLO-ZINC00154105