SPECS-ZINC05045721

MMsINC code: MMs03943877

• Type: Ionized
• Formula: C₅HI₂O₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=17.0086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.935 g/mol
• logS: -3.40444
• SlogP: 1.3208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0508505
• Sterimol/B1: 2.80299
• Sterimol/B2: 2.85727
• Sterimol/B3: 2.94271
• Sterimol/B4: 6.20758
• Sterimol/L: 10.1807

Surface and Volume Properties

• Accessible surface: 351.914
• Positive charged surface: 39.9678
• Negative charged surface: 311.946
• Volume: 166.5
• Hydrophobic surface: 269.707
• Hydrophilic surface: 82.207

Pharmacophoric Properties

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