ASINEX-ZINC04992807

MMsINC code: MMs00425023

• Type: Neutral
• Formula: C₅H₁₁NO₄S
• SMILES: S(=O)(=O)(NC(C(O)=O)(C)C)C
• InChI: InChI=1/C5H11NO4S/c1-5(2,4(7)8)6-11(3,9)10/h6H,1-3H3,(H,7,8)

Potential Energy
Epot(MMFF94)=22.2241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.212 g/mol
• logS: -0.04926
• SlogP: -0.6012
• Reactive groups: 0

Topological Properties

• Globularity: 0.36716
• Sterimol/B1: 2.69356
• Sterimol/B2: 3.90678
• Sterimol/B3: 4.03303
• Sterimol/B4: 4.18836
• Sterimol/L: 9.25483

Surface and Volume Properties

• Accessible surface: 325.756
• Positive charged surface: 179.081
• Negative charged surface: 146.675
• Volume: 148
• Hydrophobic surface: 142.248
• Hydrophilic surface: 183.508

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