APOLLO-ZINC04280685

MMsINC code: MMs00058026

• Type: Ionized
• Formula: C₄H₈NO₂S-
• SMILES: [S-]CC([NH2+]C)C(=O)[O-]
• InChI: InChI=1/C4H9NO2S/c1-5-3(2-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=7.33473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.179 g/mol
• logS: -0.71164
• SlogP: -3.155
• Reactive groups: 0

Topological Properties

• Globularity: 0.235364
• Sterimol/B1: 2.67706
• Sterimol/B2: 3.20413
• Sterimol/B3: 3.93928
• Sterimol/B4: 4.93251
• Sterimol/L: 8.15039

Surface and Volume Properties

• Accessible surface: 298.254
• Positive charged surface: 159.896
• Negative charged surface: 138.358
• Volume: 119.5
• Hydrophobic surface: 113.152
• Hydrophilic surface: 185.102

Pharmacophoric Properties

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