ASINEX-ZINC03164866

MMsINC code: MMs00287580

• Type: Neutral
• Formula: C₄H₉NO₄S
• SMILES: S(O)(=O)(=O)N1CCOCC1
• InChI: InChI=1/C4H9NO4S/c6-10(7,8)5-1-3-9-4-2-5/h1-4H2,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-6.58867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.185 g/mol
• logS: 0.32456
• SlogP: -1.4443
• Reactive groups: 0

Topological Properties

• Globularity: 0.277854
• Sterimol/B1: 2.32021
• Sterimol/B2: 2.50422
• Sterimol/B3: 3.61512
• Sterimol/B4: 4.84403
• Sterimol/L: 8.58354

Surface and Volume Properties

• Accessible surface: 308.702
• Positive charged surface: 214.479
• Negative charged surface: 94.2239
• Volume: 128.875
• Hydrophobic surface: 178.316
• Hydrophilic surface: 130.386

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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