NCID-ZINC01701154

MMsINC code: MMs02330731

• Type: Neutral
• Formula: C₅H₃NO₄S
• 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)

Potential Energy
Epot(MMFF94)=21.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.148 g/mol
• logS: -1.95118
• SlogP: 1.3545
• Reactive groups: 0

Topological Properties

• Globularity: 2.39841e-07
• Sterimol/B1: 2.18381
• Sterimol/B2: 2.18619
• Sterimol/B3: 2.99112
• Sterimol/B4: 4.67075
• Sterimol/L: 11.0439

Surface and Volume Properties

• Accessible surface: 310.523
• Positive charged surface: 95.8195
• Negative charged surface: 214.703
• Volume: 125.875
• Hydrophobic surface: 125.188
• Hydrophilic surface: 185.335

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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