ACROSORGANICS-ZINC03860582

MMsINC code: MMs00015477

• Type: Ionized
• Formula: C₃H₅O₂S-
• SMILES: SCCC(=O)[O-]
• InChI: InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=-1.49769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.137 g/mol
• logS: -0.71721
• SlogP: -0.9438
• Reactive groups: 1

Topological Properties

• Globularity: 0.1484
• Sterimol/B1: 2.26004
• Sterimol/B2: 2.47251
• Sterimol/B3: 2.52392
• Sterimol/B4: 3.57122
• Sterimol/L: 9.01136

Surface and Volume Properties

• Accessible surface: 252.024
• Positive charged surface: 119.306
• Negative charged surface: 132.718
• Volume: 89.625
• Hydrophobic surface: 96.2686
• Hydrophilic surface: 155.7554

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