NCID-ZINC04416199

MMsINC code: MMs02386043

• Type: Neutral
• Formula: C₂H₅IO₃S
• SMILES: ICCS(O)(=O)=O
• InChI: InChI=1/C2H5IO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)

Potential Energy
Epot(MMFF94)=-10.6741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.029 g/mol
• logS: -1.41936
• SlogP: -0.2565
• Reactive groups: 1

Topological Properties

• Globularity: 0.158561
• Sterimol/B1: 2.45227
• Sterimol/B2: 3.04692
• Sterimol/B3: 3.04722
• Sterimol/B4: 3.39578
• Sterimol/L: 10.2414

Surface and Volume Properties

• Accessible surface: 298.026
• Positive charged surface: 99.8729
• Negative charged surface: 198.153
• Volume: 114.875
• Hydrophobic surface: 173.946
• Hydrophilic surface: 124.08

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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