ACROSORGANICS-ZINC04658574

MMsINC code: MMs00018438

• Type: Ionized
• Formula: C₂H₃O₂S-
• SMILES: SCC(=O)[O-]
• InChI: InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1

Potential Energy
Epot(MMFF94)=18.336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.11 g/mol
• logS: -0.83529
• SlogP: -1.3339
• Reactive groups: 1

Topological Properties

• Globularity: 0.234057
• Sterimol/B1: 2.09535
• Sterimol/B2: 2.95197
• Sterimol/B3: 2.95405
• Sterimol/B4: 3.62608
• Sterimol/L: 7.30478

Surface and Volume Properties

• Accessible surface: 225.585
• Positive charged surface: 84.2046
• Negative charged surface: 141.38
• Volume: 72.125
• Hydrophobic surface: 74.4637
• Hydrophilic surface: 151.1213

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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