PUBCHEM-ZINC05178920

MMsINC code: MMs03221102

• Type: Ionized
• Formula: C₃H₅N₂O₃S-
• 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)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=17.3186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.15 g/mol
• logS: -0.96
• SlogP: -1.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.239749
• Sterimol/B1: 2.77463
• Sterimol/B2: 3.25551
• Sterimol/B3: 4.09468
• Sterimol/B4: 4.45671
• Sterimol/L: 8.40261

Surface and Volume Properties

• Accessible surface: 294.65
• Positive charged surface: 108.765
• Negative charged surface: 185.885
• Volume: 114.375
• Hydrophobic surface: 143.491
• Hydrophilic surface: 151.159

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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