ASINEX-ZINC04992803

MMsINC code: MMs00425015

• Type: Neutral
• Formula: C₅H₁₁NO₄S
• SMILES: S(=O)(=O)(NCCCC(O)=O)C
• InChI: InChI=1/C5H11NO4S/c1-11(9,10)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-18.1218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.212 g/mol
• logS: 0.52147
• SlogP: -0.5996
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666445
• Sterimol/B1: 2.32318
• Sterimol/B2: 2.56259
• Sterimol/B3: 4.04539
• Sterimol/B4: 4.44666
• Sterimol/L: 12.7457

Surface and Volume Properties

• Accessible surface: 365.699
• Positive charged surface: 216.763
• Negative charged surface: 148.936
• Volume: 151.125
• Hydrophobic surface: 172.4
• Hydrophilic surface: 193.299

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