NCID-ZINC01759129

MMsINC code: MMs02366382

• Type: Ionized
• Formula: C₃H₂O₅S-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=19.1312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.11 g/mol
• logS: -0.50068
• SlogP: -2.2048
• Reactive groups: 0

Topological Properties

• Globularity: 0.244518
• Sterimol/B1: 2.19726
• Sterimol/B2: 3.03303
• Sterimol/B3: 3.03345
• Sterimol/B4: 5.17502
• Sterimol/L: 7.44472

Surface and Volume Properties

• Accessible surface: 271.296
• Positive charged surface: 53.8383
• Negative charged surface: 217.458
• Volume: 99.625
• Hydrophobic surface: 36.3334
• Hydrophilic surface: 234.9626

Pharmacophoric Properties

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