PUBCHEM-ZINC05112561

MMsINC code: MMs03200997

• Type: Ionized
• Formula: C₄H₂O₄S-2
• SMILES: S=C(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C4H4O4S/c5-3(6)1-2(9)4(7)8/h1H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=34.5943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.122 g/mol
• logS: -1.56967
• SlogP: -2.7538
• Reactive groups: 0

Topological Properties

• Globularity: 0.262161
• Sterimol/B1: 2.51654
• Sterimol/B2: 3.79396
• Sterimol/B3: 3.89455
• Sterimol/B4: 3.90869
• Sterimol/L: 8.89311

Surface and Volume Properties

• Accessible surface: 281.516
• Positive charged surface: 71.6364
• Negative charged surface: 209.88
• Volume: 106.625
• Hydrophobic surface: 35.2033
• Hydrophilic surface: 246.3127

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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