NCID-ZINC04416048

MMsINC code: MMs02385993

• Type: Ionized
• Formula: C₂H₂I₂O₆S₂-2
• SMILES: IC(I)C(S(=O)(=O)[O-])S(=O)(=O)[O-]
• InChI: InChI=1/C2H4I2O6S2/c3-1(4)2(11(5,6)7)12(8,9)10/h1-2H,(H,5,6,7)(H,8,9,10)/p-2

Potential Energy
Epot(MMFF94)=7.84123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.972 g/mol
• logS: -3.15268
• SlogP: 0.0189
• Reactive groups: 0

Topological Properties

• Globularity: 0.450031
• Sterimol/B1: 3.38837
• Sterimol/B2: 3.81421
• Sterimol/B3: 4.21066
• Sterimol/B4: 4.6943
• Sterimol/L: 9.64603

Surface and Volume Properties

• Accessible surface: 359.999
• Positive charged surface: 26.7998
• Negative charged surface: 333.199
• Volume: 177.375
• Hydrophobic surface: 175.33
• Hydrophilic surface: 184.669

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• 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