ASINEX-ZINC01769323

MMsINC code: MMs00256597

• Type: Ionized
• Formula: C₆H₇N₂O₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-9.30467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.2 g/mol
• logS: -0.90329
• SlogP: -0.59223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839354
• Sterimol/B1: 2.42398
• Sterimol/B2: 2.6493
• Sterimol/B3: 3.21454
• Sterimol/B4: 4.90325
• Sterimol/L: 11.5263

Surface and Volume Properties

• Accessible surface: 347.066
• Positive charged surface: 185.929
• Negative charged surface: 161.137
• Volume: 144.625
• Hydrophobic surface: 157.232
• Hydrophilic surface: 189.834

Pharmacophoric Properties

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