PUBCHEM-ZINC02191273

MMsINC code: MMs02883807

• Type: Ionized
• Formula: C₆H₃NO₅S-2
• SMILES: S(=O)(=O)([O-])c1cccnc1C(=O)[O-]
• InChI: InChI=1/C6H5NO5S/c8-6(9)5-4(13(10,11)12)2-1-3-7-5/h1-3H,(H,8,9)(H,10,11,12)/p-2

Potential Energy
Epot(MMFF94)=64.8337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.158 g/mol
• logS: -0.6311
• SlogP: -1.6508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934411
• Sterimol/B1: 2.80502
• Sterimol/B2: 3.11457
• Sterimol/B3: 3.87295
• Sterimol/B4: 4.94731
• Sterimol/L: 9.04808

Surface and Volume Properties

• Accessible surface: 324.304
• Positive charged surface: 108.389
• Negative charged surface: 215.915
• Volume: 142
• Hydrophobic surface: 127.682
• Hydrophilic surface: 196.622

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• 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