NCID-ZINC01764786

MMsINC code: MMs02369180

• Type: Ionized
• Formula: C₇H₆NO₅S-
• SMILES: S(=O)(=O)([O-])Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C7H7NO5S/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)/p-1

Potential Energy
Epot(MMFF94)=54.8037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.193 g/mol
• logS: -2.24074
• SlogP: 0.9064
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794725
• Sterimol/B1: 2.4464
• Sterimol/B2: 2.4632
• Sterimol/B3: 3.59728
• Sterimol/B4: 4.86431
• Sterimol/L: 12.2307

Surface and Volume Properties

• Accessible surface: 360.156
• Positive charged surface: 122.031
• Negative charged surface: 238.125
• Volume: 161.375
• Hydrophobic surface: 169.062
• Hydrophilic surface: 191.094

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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