NCID-ZINC01688710

MMsINC code: MMs02321328

• Type: Ionized
• Formula: C₅H₁₃NO₃S
• SMILES: S(=O)(=O)([O-])CC[N+](C)(C)C
• InChI: InChI=1/C5H13NO3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=5.58396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.229 g/mol
• logS: 0.54988
• SlogP: -0.7622
• Reactive groups: 0

Topological Properties

• Globularity: 0.29213
• Sterimol/B1: 2.36216
• Sterimol/B2: 2.39432
• Sterimol/B3: 4.10483
• Sterimol/B4: 4.85925
• Sterimol/L: 10.3029

Surface and Volume Properties

• Accessible surface: 334.84
• Positive charged surface: 224.81
• Negative charged surface: 110.03
• Volume: 150.625
• Hydrophobic surface: 164.573
• Hydrophilic surface: 170.267

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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