APOLLO-ZINC04228283

MMsINC code: MMs00056945

• Type: Neutral
• Formula: C₃H₇NO₄S
• SMILES: [SH](=O)(=O)CC(N)C(O)=O
• InChI: InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=21.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.158 g/mol
• logS: -0.00024
• SlogP: -1.9903
• Reactive groups: 0

Topological Properties

• Globularity: 0.168685
• Sterimol/B1: 2.51609
• Sterimol/B2: 2.54069
• Sterimol/B3: 3.73145
• Sterimol/B4: 4.34021
• Sterimol/L: 9.64663

Surface and Volume Properties

• Accessible surface: 294.318
• Positive charged surface: 150.648
• Negative charged surface: 143.67
• Volume: 113.375
• Hydrophobic surface: 69.6952
• Hydrophilic surface: 224.6228

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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