NCID-ZINC01701154

MMsINC code: MMs02330732

• Type: Ionized
• Formula: C₅H₂NO₄S-
• SMILES: s1cc([N+](=O)[O-])cc1C(=O)[O-]
• InChI: InChI=1/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=22.6397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.14 g/mol
• logS: -2.21163
• SlogP: 0.0198
• Reactive groups: 0

Topological Properties

• Globularity: 1.34207e-08
• Sterimol/B1: 2.18429
• Sterimol/B2: 2.18571
• Sterimol/B3: 3.04937
• Sterimol/B4: 4.70409
• Sterimol/L: 10.5111

Surface and Volume Properties

• Accessible surface: 300.535
• Positive charged surface: 69.899
• Negative charged surface: 230.636
• Volume: 122.5
• Hydrophobic surface: 124.988
• Hydrophilic surface: 175.547

Pharmacophoric Properties

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