PUBCHEM-ZINC05764923

MMsINC code: MMs03378446

• Type: Neutral
• Formula: C₈H₈NO₃S₂+
• SMILES: s1c2c([n+](C)c1S(O)(=O)=O)cccc2
• InChI: InChI=1/C8H7NO3S2/c1-9-6-4-2-3-5-7(6)13-8(9)14(10,11)12/h2-5H,1H3/p+1

Potential Energy
Epot(MMFF94)=32.1315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 230.288 g/mol
• logS: -2.59142
• SlogP: 0.766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0324779
• Sterimol/B1: 2.14237
• Sterimol/B2: 2.5177
• Sterimol/B3: 3.30446
• Sterimol/B4: 6.04123
• Sterimol/L: 11.8499

Surface and Volume Properties

• Accessible surface: 377.719
• Positive charged surface: 188.492
• Negative charged surface: 189.227
• Volume: 181.5
• Hydrophobic surface: 233.401
• Hydrophilic surface: 144.318

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