PUBCHEM-ZINC02165042

MMsINC code: MMs02878594

• Type: Neutral
• Formula: C₃H₇IO₃S
• SMILES: ICCCS(O)(=O)=O
• InChI: InChI=1/C3H7IO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-5.92896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.056 g/mol
• logS: -1.62113
• SlogP: 0.1336
• Reactive groups: 1

Topological Properties

• Globularity: 0.116333
• Sterimol/B1: 2.95649
• Sterimol/B2: 3.04584
• Sterimol/B3: 3.04731
• Sterimol/B4: 3.0907
• Sterimol/L: 11.3587

Surface and Volume Properties

• Accessible surface: 329.979
• Positive charged surface: 129.175
• Negative charged surface: 200.803
• Volume: 132.375
• Hydrophobic surface: 205.723
• Hydrophilic surface: 124.256

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