ASINEX-ZINC01769323

MMsINC code: MMs00256596

• Type: Neutral
• Formula: C₆H₈N₂O₂S
• SMILES: s1cc(nc1N)CCC(O)=O
• InChI: InChI=1/C6H8N2O2S/c7-6-8-4(3-11-6)1-2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-6.95617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.208 g/mol
• logS: -0.64284
• SlogP: 0.74247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500452
• Sterimol/B1: 2.45783
• Sterimol/B2: 2.55097
• Sterimol/B3: 3.33382
• Sterimol/B4: 5.24873
• Sterimol/L: 11.883

Surface and Volume Properties

• Accessible surface: 352.444
• Positive charged surface: 209.954
• Negative charged surface: 142.49
• Volume: 148.5
• Hydrophobic surface: 162.135
• Hydrophilic surface: 190.309

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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