NCID-ZINC01532781

MMsINC code: MMs02218892

• Type: Ionized
• Formula: C₅H₁₃NO₄S
• SMILES: S(OCC[N+](C)(C)C)(=O)(=O)[O-]
• InChI: InChI=1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=3.52202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.228 g/mol
• logS: 0.29532
• SlogP: -0.8306
• Reactive groups: 0

Topological Properties

• Globularity: 0.262811
• Sterimol/B1: 1.969
• Sterimol/B2: 3.46515
• Sterimol/B3: 3.80635
• Sterimol/B4: 4.70511
• Sterimol/L: 10.4652

Surface and Volume Properties

• Accessible surface: 345.863
• Positive charged surface: 236.039
• Negative charged surface: 109.824
• Volume: 157.25
• Hydrophobic surface: 172.28
• Hydrophilic surface: 173.583

Pharmacophoric Properties

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