PUBCHEM-ZINC04566104

MMsINC code: MMs03135152

• Type: Neutral
• Formula: C₄H₄N₂O₄S₂
• SMILES: s1c([N+](=O)[O-])ccc1S(=O)(=O)N
• InChI: InChI=1/C4H4N2O4S2/c5-12(9,10)4-2-1-3(11-4)6(7)8/h1-2H,(H2,5,9,10)

Potential Energy
Epot(MMFF94)=16.2836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.218 g/mol
• logS: -2.67799
• SlogP: 0.3037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802331
• Sterimol/B1: 2.58325
• Sterimol/B2: 2.9164
• Sterimol/B3: 3.18122
• Sterimol/B4: 4.64801
• Sterimol/L: 11.1283

Surface and Volume Properties

• Accessible surface: 338.124
• Positive charged surface: 106.634
• Negative charged surface: 231.49
• Volume: 141.125
• Hydrophobic surface: 119.153
• Hydrophilic surface: 218.971

Pharmacophoric Properties

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