PUBCHEM-ZINC03793139

MMsINC code: MMs03076332

• Type: Ionized
• Formula: C₃H₅N₂O₃S-
• SMILES: S(N=O)CC(N)C(=O)[O-]
• InChI: InChI=1/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=31.8411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.15 g/mol
• logS: -1.06941
• SlogP: -1.5218
• Reactive groups: 0

Topological Properties

• Globularity: 0.131791
• Sterimol/B1: 2.52907
• Sterimol/B2: 2.57668
• Sterimol/B3: 3.05857
• Sterimol/B4: 4.37794
• Sterimol/L: 10.1413

Surface and Volume Properties

• Accessible surface: 292.21
• Positive charged surface: 106.517
• Negative charged surface: 185.693
• Volume: 113.375
• Hydrophobic surface: 161.279
• Hydrophilic surface: 130.931

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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