ASINEX-ZINC04992759

MMsINC code: MMs00424937

• Type: Neutral
• Formula: C₆H₆N₂O₂S
• SMILES: S(C)c1ncc(cn1)C(O)=O
• InChI: InChI=1/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=7.09078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.192 g/mol
• logS: -1.88028
• SlogP: 0.8967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0127674
• Sterimol/B1: 2.37435
• Sterimol/B2: 2.37564
• Sterimol/B3: 2.90074
• Sterimol/B4: 4.2552
• Sterimol/L: 11.691

Surface and Volume Properties

• Accessible surface: 339.844
• Positive charged surface: 207.254
• Negative charged surface: 132.59
• Volume: 145.625
• Hydrophobic surface: 168.088
• Hydrophilic surface: 171.756

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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