SPECS-ZINC05045721

MMsINC code: MMs03943876

• Type: Neutral
• Formula: C₅H₂I₂O₂S
• SMILES: Ic1c(scc1I)C(O)=O
• InChI: InChI=1/C5H2I2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)

Potential Energy
Epot(MMFF94)=16.6465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.943 g/mol
• logS: -3.14399
• SlogP: 2.6555
• Reactive groups: 0

Topological Properties

• Globularity: 1.90064e-07
• Sterimol/B1: 2.35822
• Sterimol/B2: 2.35959
• Sterimol/B3: 2.80789
• Sterimol/B4: 6.34119
• Sterimol/L: 10.9462

Surface and Volume Properties

• Accessible surface: 353.882
• Positive charged surface: 80.2798
• Negative charged surface: 273.602
• Volume: 168.625
• Hydrophobic surface: 265.191
• Hydrophilic surface: 88.691

Pharmacophoric Properties

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