PUBCHEM-ZINC05178841

MMsINC code: MMs03221055

• Type: Ionized
• Formula: C₂H₉N₂O₃S+
• SMILES: S(OCC[NH3+])(=O)(=O)N
• InChI: InChI=1/C2H8N2O3S/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p+1

Potential Energy
Epot(MMFF94)=-50.6733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.171 g/mol
• logS: 0.29084
• SlogP: -2.5516
• Reactive groups: 0

Topological Properties

• Globularity: 0.192171
• Sterimol/B1: 2.53004
• Sterimol/B2: 3.43493
• Sterimol/B3: 3.53747
• Sterimol/B4: 4.10281
• Sterimol/L: 9.08908

Surface and Volume Properties

• Accessible surface: 293.637
• Positive charged surface: 211.867
• Negative charged surface: 81.7696
• Volume: 109.25
• Hydrophobic surface: 86.6765
• Hydrophilic surface: 206.9605

Pharmacophoric Properties

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