PUBCHEM-ZINC06092528

MMsINC code: MMs03538652

• Type: Neutral
• Formula: C₆H₅N₂O₃S+
• SMILES: S(O)(=O)(=O)c1cc([N+]#N)ccc1
• InChI: InChI=1/C6H4N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4H/p+1

Potential Energy
Epot(MMFF94)=29.7656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.183 g/mol
• logS: -1.47557
• SlogP: 0.85218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0523729
• Sterimol/B1: 2.51429
• Sterimol/B2: 2.78472
• Sterimol/B3: 2.80763
• Sterimol/B4: 6.05504
• Sterimol/L: 10.3675

Surface and Volume Properties

• Accessible surface: 339.038
• Positive charged surface: 118.953
• Negative charged surface: 220.084
• Volume: 141.625
• Hydrophobic surface: 151.262
• Hydrophilic surface: 187.776

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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