MMsINC Database Search


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MMsINC code: MMs01885184

Type: Ionized
Formula: C₁₂H₁₂O₆S-2

SMILES:

S(=O)(=O)(C(C)(C)C)c1c(cccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H14O6S/c1-12(2,3)19(17,18)9-7(10(13)14)5-4-6-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5674 kcal/mol

Physical Properties
Molecular Weight: 284.288 g/mol	logS: -2.9669	SlogP: -1.0142	Reactive groups: 0

Topological Properties
Globularity: 0.191329	Sterimol/B1: 2.24779	Sterimol/B2: 3.70932	Sterimol/B3: 4.77013
Sterimol/B4: 6.19354	Sterimol/L: 11.7005

Surface and Volume Properties
Accessible surface: 426.093	Positive charged surface: 183.146	Negative charged surface: 242.947	Volume: 235.625
Hydrophobic surface: 220.208	Hydrophilic surface: 205.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01885183
IBS-ZINC04337856