MMsINC Database Search


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MMsINC code: MMs02221008

Type: Ionized
Formula: C₈H₈O₆S₂-2

SMILES:

S(C(C(SC(=O)C)C(=O)[O-])C(=O)[O-])C(=O)C

InChI:

InChI=1/C8H10O6S2/c1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10/h5-6H,1-2H3,(H,11,12)(H,13,14)/p-2/t5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7545 kcal/mol

Physical Properties
Molecular Weight: 264.278 g/mol	logS: -2.87622	SlogP: -2.2172	Reactive groups: 0

Topological Properties
Globularity: 0.063458	Sterimol/B1: 2.90088	Sterimol/B2: 3.47826	Sterimol/B3: 4.07716
Sterimol/B4: 4.14886	Sterimol/L: 13.1463

Surface and Volume Properties
Accessible surface: 417.471	Positive charged surface: 145.732	Negative charged surface: 271.738	Volume: 206.625
Hydrophobic surface: 159.465	Hydrophilic surface: 258.006

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

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:

MMs02221007
NCID-ZINC01557933