PUBCHEM-ZINC04114284

MMsINC code: MMs03092339

• Type: Ionized
• Formula: C₅H₆NO₃S₂-
• SMILES: s1c(C)c(nc1S(=O)(=O)[O-])C
• InChI: InChI=1/C5H7NO3S2/c1-3-4(2)10-5(6-3)11(7,8)9/h1-2H3,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=43.7263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.239 g/mol
• logS: -1.60462
• SlogP: 0.66404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688409
• Sterimol/B1: 2.47238
• Sterimol/B2: 3.04776
• Sterimol/B3: 3.0503
• Sterimol/B4: 5.48093
• Sterimol/L: 9.88685

Surface and Volume Properties

• Accessible surface: 342.971
• Positive charged surface: 132.803
• Negative charged surface: 210.168
• Volume: 146
• Hydrophobic surface: 202.81
• Hydrophilic surface: 140.161

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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