PUBCHEM-ZINC06293196

MMsINC code: MMs03660685

• Type: Ionized
• Formula: C₄H₉NO₃S
• SMILES: S(O)(=O)N1CCOCC1
• InChI: InChI=1/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h1-4H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-1.35031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.186 g/mol
• logS: 0.17508
• SlogP: -1.1104
• Reactive groups: 0

Topological Properties

• Globularity: 0.334371
• Sterimol/B1: 2.44202
• Sterimol/B2: 2.87774
• Sterimol/B3: 3.67715
• Sterimol/B4: 5.02384
• Sterimol/L: 8.66532

Surface and Volume Properties

• Accessible surface: 295.548
• Positive charged surface: 219.018
• Negative charged surface: 76.53
• Volume: 122.5
• Hydrophobic surface: 178.692
• Hydrophilic surface: 116.856

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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