PUBCHEM-ZINC03793139

MMsINC code: MMs03076331

• Type: Neutral
• Formula: C₃H₆N₂O₃S
• 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)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=33.3798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.158 g/mol
• logS: -0.80896
• SlogP: -0.1871
• Reactive groups: 0

Topological Properties

• Globularity: 0.115729
• Sterimol/B1: 2.44222
• Sterimol/B2: 2.54632
• Sterimol/B3: 3.30108
• Sterimol/B4: 4.39291
• Sterimol/L: 10.577

Surface and Volume Properties

• Accessible surface: 294.883
• Positive charged surface: 130.954
• Negative charged surface: 163.929
• Volume: 114.75
• Hydrophobic surface: 156.99
• Hydrophilic surface: 137.893

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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