NCID-ZINC01620976

MMsINC code: MMs02268935

• Type: Ionized
• Formula: C₆H₃NO₅S-2
• SMILES: S(=O)(=O)([O-])c1cnccc1C(=O)[O-]
• InChI: InChI=1/C6H5NO5S/c8-6(9)4-1-2-7-3-5(4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)/p-2

Potential Energy
Epot(MMFF94)=39.7694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.158 g/mol
• logS: -0.47818
• SlogP: -1.6508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959452
• Sterimol/B1: 2.76045
• Sterimol/B2: 3.11238
• Sterimol/B3: 4.19866
• Sterimol/B4: 4.53778
• Sterimol/L: 9.26676

Surface and Volume Properties

• Accessible surface: 323.218
• Positive charged surface: 116.21
• Negative charged surface: 207.009
• Volume: 142.25
• Hydrophobic surface: 123.498
• Hydrophilic surface: 199.72

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