NCID-ZINC01615364

MMsINC code: MMs02265047

• Type: Ionized
• Formula: C₃H₅O₅S-
• SMILES: S(OCC(=O)[O-])(=O)(=O)C
• InChI: InChI=1/C3H6O5S/c1-9(6,7)8-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=12.9705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.134 g/mol
• logS: -0.21256
• SlogP: -2.2875
• Reactive groups: 0

Topological Properties

• Globularity: 0.146998
• Sterimol/B1: 2.17588
• Sterimol/B2: 3.04387
• Sterimol/B3: 3.10792
• Sterimol/B4: 3.86962
• Sterimol/L: 9.60744

Surface and Volume Properties

• Accessible surface: 300.696
• Positive charged surface: 126.484
• Negative charged surface: 174.212
• Volume: 108.375
• Hydrophobic surface: 123.682
• Hydrophilic surface: 177.014

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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