NCID-ZINC01759129

MMsINC code: MMs02366381

• Type: Neutral
• Formula: C₃H₄O₅S
• SMILES: S(O)(=O)(=O)C(C(O)=O)=C
• InChI: InChI=1/C3H4O5S/c1-2(3(4)5)9(6,7)8/h1H2,(H,4,5)(H,6,7,8)

Potential Energy
Epot(MMFF94)=-7.60641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.126 g/mol
• logS: -0.16871
• SlogP: -1.0932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924712
• Sterimol/B1: 2.25364
• Sterimol/B2: 2.68617
• Sterimol/B3: 3.15521
• Sterimol/B4: 5.23722
• Sterimol/L: 8.70488

Surface and Volume Properties

• Accessible surface: 277.82
• Positive charged surface: 113.051
• Negative charged surface: 164.769
• Volume: 104.25
• Hydrophobic surface: 33.7366
• Hydrophilic surface: 244.0834

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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