PUBCHEM-ZINC02046903

MMsINC code: MMs02865178

• Type: Neutral
• Formula: C₆H₅NO₇S
• SMILES: S(Oc1cc([N+](=O)[O-])ccc1O)(O)(=O)=O
• InChI: InChI=1/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

Potential Energy
Epot(MMFF94)=39.9888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.172 g/mol
• logS: -1.99601
• SlogP: -0.0837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0704525
• Sterimol/B1: 2.72007
• Sterimol/B2: 3.06801
• Sterimol/B3: 3.4974
• Sterimol/B4: 5.33107
• Sterimol/L: 11.507

Surface and Volume Properties

• Accessible surface: 365.419
• Positive charged surface: 132.037
• Negative charged surface: 233.382
• Volume: 159
• Hydrophobic surface: 114.391
• Hydrophilic surface: 251.028

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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