ACROSORGANICS-ZINC03860782

MMsINC code: MMs00015553

• Type: Ionized
• Formula: C₃H₅O₂S-
• SMILES: SC(C(=O)[O-])C
• InChI: InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=22.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.137 g/mol
• logS: -1.1625
• SlogP: -0.9454
• Reactive groups: 1

Topological Properties

• Globularity: 0.271342
• Sterimol/B1: 2.35468
• Sterimol/B2: 2.72589
• Sterimol/B3: 3.06834
• Sterimol/B4: 4.71721
• Sterimol/L: 7.65391

Surface and Volume Properties

• Accessible surface: 248.717
• Positive charged surface: 110.22
• Negative charged surface: 138.497
• Volume: 90.5
• Hydrophobic surface: 94.5889
• Hydrophilic surface: 154.1281

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1