ASINEX-ZINC02569178

MMsINC code: MMs00275058

• Type: Neutral
• Formula: C₆H₈NO₃S+
• SMILES: S(O)(=O)(=O)c1[n+](cccc1)C
• InChI: InChI=1/C6H7NO3S/c1-7-5-3-2-4-6(7)11(8,9)10/h2-5H,1H3/p+1

Potential Energy
Epot(MMFF94)=33.7656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.2 g/mol
• logS: -0.35769
• SlogP: -0.4487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0693459
• Sterimol/B1: 2.23733
• Sterimol/B2: 2.51115
• Sterimol/B3: 3.33073
• Sterimol/B4: 6.13355
• Sterimol/L: 9.85896

Surface and Volume Properties

• Accessible surface: 323.944
• Positive charged surface: 196.228
• Negative charged surface: 127.716
• Volume: 141.5
• Hydrophobic surface: 171.108
• Hydrophilic surface: 152.836

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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