MMsINC Database Search


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MMsINC code: MMs00044318

Type: Ionized
Formula: C₉H₉O₆S₂-

SMILES:

S(=O)(=O)(C)c1cc(cc(S(=O)(=O)C)c1)C(=O)[O-]

InChI:

InChI=1/C9H10O6S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1098 kcal/mol

Physical Properties
Molecular Weight: 277.297 g/mol	logS: -1.89611	SlogP: -1.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0948076	Sterimol/B1: 3.13377	Sterimol/B2: 3.60433	Sterimol/B3: 4.36351
Sterimol/B4: 6.50808	Sterimol/L: 12.3179

Surface and Volume Properties
Accessible surface: 434.681	Positive charged surface: 157.494	Negative charged surface: 277.186	Volume: 210.25
Hydrophobic surface: 207.715	Hydrophilic surface: 226.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00044317
APOLLO-ZINC00154190