PUBCHEM-ZINC06486930

MMsINC code: MMs03761751

• Type: Neutral
• Formula: C₃H₆O₅S
• SMILES: S(O)(=O)(=O)C(C(O)=O)C
• InChI: InChI=1/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-20.4723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.142 g/mol
• logS: 0.06586
• SlogP: -1.2184
• Reactive groups: 0

Topological Properties

• Globularity: 0.177842
• Sterimol/B1: 2.02163
• Sterimol/B2: 3.1493
• Sterimol/B3: 3.16019
• Sterimol/B4: 5.34361
• Sterimol/L: 9.29141

Surface and Volume Properties

• Accessible surface: 283.844
• Positive charged surface: 140.224
• Negative charged surface: 143.619
• Volume: 106.5
• Hydrophobic surface: 66.2298
• Hydrophilic surface: 217.6142

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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