ASINEX-ZINC02566472

MMsINC code: MMs00274948

• Type: Ionized
• Formula: C₆H₄NO₄S-
• SMILES: s1c(C)c([N+](=O)[O-])cc1C(=O)[O-]
• InChI: InChI=1/C6H5NO4S/c1-3-4(7(10)11)2-5(12-3)6(8)9/h2H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=26.7636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.167 g/mol
• logS: -2.52502
• SlogP: 0.32822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0205605
• Sterimol/B1: 2.3754
• Sterimol/B2: 2.37545
• Sterimol/B3: 2.65194
• Sterimol/B4: 5.99738
• Sterimol/L: 9.93764

Surface and Volume Properties

• Accessible surface: 329.79
• Positive charged surface: 104.412
• Negative charged surface: 225.378
• Volume: 139.375
• Hydrophobic surface: 161.806
• Hydrophilic surface: 167.984

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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