ASINEX-ZINC03164866

MMsINC code: MMs00287581

• Type: Ionized
• Formula: C₄H₈NO₄S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-0.180315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.177 g/mol
• logS: 0.25304
• SlogP: -1.2212
• Reactive groups: 0

Topological Properties

• Globularity: 0.395674
• Sterimol/B1: 2.38582
• Sterimol/B2: 2.47466
• Sterimol/B3: 4.21409
• Sterimol/B4: 4.8464
• Sterimol/L: 8.37506

Surface and Volume Properties

• Accessible surface: 296.555
• Positive charged surface: 182.885
• Negative charged surface: 113.67
• Volume: 124.75
• Hydrophobic surface: 175.144
• Hydrophilic surface: 121.411

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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