ASINEX-ZINC04992804

MMsINC code: MMs00425018

• Type: Ionized
• Formula: C₄H₈NO₄S-
• SMILES: S(=O)(=O)(N(CC(=O)[O-])C)C
• InChI: InChI=1/C4H9NO4S/c1-5(3-4(6)7)10(2,8)9/h3H2,1-2H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=17.8934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.177 g/mol
• logS: 0.26913
• SlogP: -2.3723
• Reactive groups: 0

Topological Properties

• Globularity: 0.243545
• Sterimol/B1: 2.17882
• Sterimol/B2: 3.05864
• Sterimol/B3: 3.35539
• Sterimol/B4: 5.00084
• Sterimol/L: 9.76616

Surface and Volume Properties

• Accessible surface: 311.801
• Positive charged surface: 155.062
• Negative charged surface: 156.739
• Volume: 132
• Hydrophobic surface: 153.76
• Hydrophilic surface: 158.041

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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