ASINEX-ZINC04992807

MMsINC code: MMs00425024

• Type: Ionized
• Formula: C₅H₁₀NO₄S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=14.7158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.204 g/mol
• logS: -0.30971
• SlogP: -1.9359
• Reactive groups: 0

Topological Properties

• Globularity: 0.344498
• Sterimol/B1: 3.21457
• Sterimol/B2: 3.62006
• Sterimol/B3: 3.98851
• Sterimol/B4: 4.7222
• Sterimol/L: 9.4522

Surface and Volume Properties

• Accessible surface: 326.454
• Positive charged surface: 153.745
• Negative charged surface: 172.709
• Volume: 148.625
• Hydrophobic surface: 149.978
• Hydrophilic surface: 176.476

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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