PUBCHEM-ZINC05178956

MMsINC code: MMs03221140

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=18.2296 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: 0.156113
• Sterimol/B1: 2.48848
• Sterimol/B2: 2.57412
• Sterimol/B3: 3.10694
• Sterimol/B4: 6.24182
• Sterimol/L: 8.92896

Surface and Volume Properties

• Accessible surface: 307.128
• Positive charged surface: 141.093
• Negative charged surface: 166.035
• Volume: 117.25
• Hydrophobic surface: 148.826
• Hydrophilic surface: 158.302

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