NANOSIN-ZINC04257086

MMsINC code: MMs02205180

• Type: Neutral
• Formula: C₃H₈O₆S
• SMILES: S(O)(=O)(=O)C(O)(CO)CO
• InChI: InChI=1/C3H8O6S/c4-1-3(6,2-5)10(7,8)9/h4-6H,1-2H2,(H,7,8,9)

Potential Energy
Epot(MMFF94)=39.1889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.157 g/mol
• logS: 0.94057
• SlogP: -3.0183
• Reactive groups: 0

Topological Properties

• Globularity: 0.310977
• Sterimol/B1: 2.93574
• Sterimol/B2: 3.02257
• Sterimol/B3: 3.86564
• Sterimol/B4: 4.96478
• Sterimol/L: 9.32357

Surface and Volume Properties

• Accessible surface: 307.101
• Positive charged surface: 191.93
• Negative charged surface: 115.171
• Volume: 120.5
• Hydrophobic surface: 72.0663
• Hydrophilic surface: 235.0347

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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