PUBCHEM-ZINC02020156

MMsINC code: MMs02855633

• Type: Ionized
• Formula: C₃H₈NO₃S-
• SMILES: S(=O)(=O)([O-])NC(C)C
• InChI: InChI=1/C3H9NO3S/c1-3(2)4-8(5,6)7/h3-4H,1-2H3,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=-34.0791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.167 g/mol
• logS: -0.03432
• SlogP: -0.5554
• Reactive groups: 0

Topological Properties

• Globularity: 0.228045
• Sterimol/B1: 2.23805
• Sterimol/B2: 2.83308
• Sterimol/B3: 2.98089
• Sterimol/B4: 4.944
• Sterimol/L: 8.84439

Surface and Volume Properties

• Accessible surface: 288.334
• Positive charged surface: 138.251
• Negative charged surface: 150.083
• Volume: 111.875
• Hydrophobic surface: 114.842
• Hydrophilic surface: 173.492

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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