ASINEX-ZINC04992771

MMsINC code: MMs00424957

• Type: Ionized
• Formula: C₄H₈NO₄S-
• SMILES: S(=O)(=O)(NCCC(=O)[O-])C
• InChI: InChI=1/C4H9NO4S/c1-10(8,9)5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=-25.8295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.177 g/mol
• logS: 0.46279
• SlogP: -2.3244
• Reactive groups: 0

Topological Properties

• Globularity: 0.114097
• Sterimol/B1: 2.56206
• Sterimol/B2: 2.75788
• Sterimol/B3: 4.06535
• Sterimol/B4: 4.38417
• Sterimol/L: 11.0841

Surface and Volume Properties

• Accessible surface: 328.414
• Positive charged surface: 157.412
• Negative charged surface: 171.002
• Volume: 129.5
• Hydrophobic surface: 130.837
• Hydrophilic surface: 197.577

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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