PUBCHEM-ZINC05178841

MMsINC code: MMs03221054

• Type: Neutral
• Formula: C₂H₈N₂O₃S
• SMILES: S(OCCN)(=O)(=O)N
• InChI: InChI=1/C2H8N2O3S/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

Potential Energy
Epot(MMFF94)=-24.1805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.163 g/mol
• logS: 0.26645
• SlogP: -1.8348
• Reactive groups: 0

Topological Properties

• Globularity: 0.134729
• Sterimol/B1: 2.57055
• Sterimol/B2: 2.86871
• Sterimol/B3: 3.37369
• Sterimol/B4: 3.57086
• Sterimol/L: 9.02371

Surface and Volume Properties

• Accessible surface: 295.738
• Positive charged surface: 190.345
• Negative charged surface: 105.393
• Volume: 106.75
• Hydrophobic surface: 81.823
• Hydrophilic surface: 213.915

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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