NCID-ZINC04722958

MMsINC code: MMs02397935

• Type: Neutral
• Formula: C₂H₇NO₃S
• SMILES: S(O)(=O)(=O)NCC
• InChI: InChI=1/C2H7NO3S/c1-2-3-7(4,5)6/h3H,2H2,1H3,(H,4,5,6)

Potential Energy
Epot(MMFF94)=-44.9155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.148 g/mol
• logS: 0.36441
• SlogP: -1.167
• Reactive groups: 0

Topological Properties

• Globularity: 0.123075
• Sterimol/B1: 2.47553
• Sterimol/B2: 2.7486
• Sterimol/B3: 3.30121
• Sterimol/B4: 3.38223
• Sterimol/L: 8.97054

Surface and Volume Properties

• Accessible surface: 273.905
• Positive charged surface: 155.862
• Negative charged surface: 118.043
• Volume: 97.75
• Hydrophobic surface: 100.341
• Hydrophilic surface: 173.564

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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