PUBCHEM-ZINC04566104

MMsINC code: MMs03135153

• Type: Ionized
• Formula: C₄H₃N₂O₄S₂-
• SMILES: s1c([N+](=O)[O-])ccc1S(=O)([O-])=[NH]
• InChI: InChI=1/C4H3N2O4S2/c5-12(9,10)4-2-1-3(11-4)6(7)8/h1-2H,(H-,5,9,10)/q-1

Potential Energy
Epot(MMFF94)=22.5557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.21 g/mol
• logS: -2.70238
• SlogP: 0.6279
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535181
• Sterimol/B1: 2.72136
• Sterimol/B2: 2.97685
• Sterimol/B3: 3.45203
• Sterimol/B4: 5.00273
• Sterimol/L: 10.7178

Surface and Volume Properties

• Accessible surface: 328.901
• Positive charged surface: 73.3694
• Negative charged surface: 255.532
• Volume: 139.375
• Hydrophobic surface: 134.06
• Hydrophilic surface: 194.841

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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