PUBCHEM-ZINC01529790

MMsINC code: MMs02813047

• Type: Ionized
• Formula: C₃H₇O₃S₂-
• SMILES: S(CCS(=O)(=O)[O-])C
• InChI: InChI=1/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=5.70065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.218 g/mol
• logS: -0.67449
• SlogP: -0.1054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0998341
• Sterimol/B1: 2.94695
• Sterimol/B2: 3.04094
• Sterimol/B3: 3.04365
• Sterimol/B4: 3.37522
• Sterimol/L: 10.8495

Surface and Volume Properties

• Accessible surface: 306.202
• Positive charged surface: 126.27
• Negative charged surface: 179.932
• Volume: 119.875
• Hydrophobic surface: 148.259
• Hydrophilic surface: 157.943

Pharmacophoric Properties

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