PUBCHEM-ZINC05178920

MMsINC code: MMs03221101

• Type: Neutral
• Formula: C₃H₆N₂O₃S
• SMILES: SCC(NN=O)C(O)=O
• InChI: InChI=1/C3H6N2O3S/c6-3(7)2(1-9)4-5-8/h2,9H,1H2,(H,4,8)(H,6,7)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=18.4644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.158 g/mol
• logS: -0.69955
• SlogP: -0.3596
• Reactive groups: 1

Topological Properties

• Globularity: 0.153782
• Sterimol/B1: 2.44351
• Sterimol/B2: 2.5739
• Sterimol/B3: 3.08527
• Sterimol/B4: 6.29799
• Sterimol/L: 9.04765

Surface and Volume Properties

• Accessible surface: 307.206
• Positive charged surface: 141.195
• Negative charged surface: 166.01
• Volume: 116.125
• Hydrophobic surface: 150.673
• Hydrophilic surface: 156.533

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1