MMsINC Database Search


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MMsINC code: MMs02825561

Type: Ionized
Formula: C₄H₃O₇S-3

SMILES:

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

InChI:

InChI=1/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/p-3/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4387 kcal/mol

Physical Properties
Molecular Weight: 195.127 g/mol	logS: -0.07711	SlogP: -4.2099	Reactive groups: 0

Topological Properties
Globularity: 0.319699	Sterimol/B1: 2.97694	Sterimol/B2: 3.12658	Sterimol/B3: 3.77534
Sterimol/B4: 4.64063	Sterimol/L: 9.05955

Surface and Volume Properties
Accessible surface: 307.287	Positive charged surface: 70.7975	Negative charged surface: 236.489	Volume: 124.75
Hydrophobic surface: 37.4342	Hydrophilic surface: 269.8528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 7	Basic groups: 0
Chiral centers: 1

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:

MMs02825560
PUBCHEM-ZINC01850487