OAKWOOD-ZINC02548175

MMsINC code: MMs02545689

• Type: Neutral
• Formula: C₅H₃IO₂S
• SMILES: Ic1ccsc1C(O)=O
• InChI: InChI=1/C5H3IO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)

Potential Energy
Epot(MMFF94)=13.3427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.047 g/mol
• logS: -2.15247
• SlogP: 2.0509
• Reactive groups: 0

Topological Properties

• Globularity: 1.87796e-07
• Sterimol/B1: 2.35798
• Sterimol/B2: 2.35802
• Sterimol/B3: 4.26648
• Sterimol/B4: 4.86887
• Sterimol/L: 9.29664

Surface and Volume Properties

• Accessible surface: 317.174
• Positive charged surface: 95.0509
• Negative charged surface: 222.123
• Volume: 137.625
• Hydrophobic surface: 229.656
• Hydrophilic surface: 87.518

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