MAYBRIDGE-ZINC01024446

MMsINC code: MMs02148086

• Type: Neutral
• Formula: C₅H₃NO₄S
• SMILES: s1cc(cc1[N+](=O)[O-])C(O)=O
• InChI: InChI=1/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)

Potential Energy
Epot(MMFF94)=20.9457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.148 g/mol
• logS: -2.10952
• SlogP: 1.3545
• Reactive groups: 0

Topological Properties

• Globularity: 1.83731e-07
• Sterimol/B1: 2.18471
• Sterimol/B2: 2.18529
• Sterimol/B3: 2.9438
• Sterimol/B4: 4.67766
• Sterimol/L: 11.0093

Surface and Volume Properties

• Accessible surface: 308.31
• Positive charged surface: 95.3801
• Negative charged surface: 212.93
• Volume: 125.625
• Hydrophobic surface: 127.029
• Hydrophilic surface: 181.281

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