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MMsINC code: MMs00018127

Type: Ionized
Formula: C₄H₈O₈S₂-2

SMILES:

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

InChI:

InChI=1/C4H10O8S2/c5-3(13(7,8)9)1-2-4(6)14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/p-2/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.431 kcal/mol

Physical Properties
Molecular Weight: 248.232 g/mol	logS: 0.4654	SlogP: -2.5062	Reactive groups: 0

Topological Properties
Globularity: 0.131923	Sterimol/B1: 2.72654	Sterimol/B2: 2.99567	Sterimol/B3: 3.13982
Sterimol/B4: 3.76854	Sterimol/L: 12.4657

Surface and Volume Properties
Accessible surface: 378.035	Positive charged surface: 124.506	Negative charged surface: 253.529	Volume: 161.375
Hydrophobic surface: 77.3858	Hydrophilic surface: 300.6492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 6	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:

MMs00018126
ACROSORGANICS-ZINC04284466