ASINEX-ZINC02505902

MMsINC code: MMs00274047

• Type: Ionized
• Formula: C₄H₄O₅S-2
• SMILES: S(=O)(CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=19.8814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.137 g/mol
• logS: -0.36377
• SlogP: -3.7651
• Reactive groups: 0

Topological Properties

• Globularity: 0.136097
• Sterimol/B1: 2.21205
• Sterimol/B2: 3.03477
• Sterimol/B3: 3.1787
• Sterimol/B4: 3.68455
• Sterimol/L: 10.6581

Surface and Volume Properties

• Accessible surface: 304.738
• Positive charged surface: 112.848
• Negative charged surface: 191.891
• Volume: 118.625
• Hydrophobic surface: 86.2081
• Hydrophilic surface: 218.5299

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