ASINEX-ZINC04992759

MMsINC code: MMs00424938

• Type: Ionized
• Formula: C₆H₅N₂O₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-5.36222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.184 g/mol
• logS: -2.14073
• SlogP: -0.438
• Reactive groups: 0

Topological Properties

• Globularity: 0.0148229
• Sterimol/B1: 2.37777
• Sterimol/B2: 2.38221
• Sterimol/B3: 3.36936
• Sterimol/B4: 3.79603
• Sterimol/L: 11.8415

Surface and Volume Properties

• Accessible surface: 331.911
• Positive charged surface: 172.758
• Negative charged surface: 159.154
• Volume: 143.25
• Hydrophobic surface: 164.107
• Hydrophilic surface: 167.804

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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