APOLLO-ZINC04228283

MMsINC code: MMs00056946

• Type: Ionized
• Formula: C₃H₆NO₄S-
• SMILES: S(=O)([O-])CC([NH3+])C(=O)[O-]
• InChI: InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-14.6569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.15 g/mol
• logS: 0.24465
• SlogP: -3.7741
• Reactive groups: 0

Topological Properties

• Globularity: 0.269168
• Sterimol/B1: 2.52431
• Sterimol/B2: 2.54813
• Sterimol/B3: 3.44071
• Sterimol/B4: 4.31953
• Sterimol/L: 8.63103

Surface and Volume Properties

• Accessible surface: 280.534
• Positive charged surface: 149.409
• Negative charged surface: 131.124
• Volume: 110.25
• Hydrophobic surface: 89.5992
• Hydrophilic surface: 190.9348

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• 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