NCID-ZINC05113724

MMsINC code: MMs02442561

• Type: Neutral
• Formula: C₂H₈N₂O₂S
• SMILES: S(=O)(=O)(N)CCN
• InChI: InChI=1/C2H8N2O2S/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

Potential Energy
Epot(MMFF94)=-22.5464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.164 g/mol
• logS: 0.52101
• SlogP: -1.7664
• Reactive groups: 0

Topological Properties

• Globularity: 0.106184
• Sterimol/B1: 2.80174
• Sterimol/B2: 2.849
• Sterimol/B3: 3.12861
• Sterimol/B4: 3.26405
• Sterimol/L: 9.55778

Surface and Volume Properties

• Accessible surface: 279.053
• Positive charged surface: 182.379
• Negative charged surface: 96.6741
• Volume: 99.125
• Hydrophobic surface: 77.3045
• Hydrophilic surface: 201.7485

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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