NCID-ZINC01532781

MMsINC code: MMs02218891

• Type: Neutral
• Formula: C₅H₁₄NO₄S+
• 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/p+1

Potential Energy
Epot(MMFF94)=27.206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.236 g/mol
• logS: 0.36684
• SlogP: -1.0537
• Reactive groups: 0

Topological Properties

• Globularity: 0.234903
• Sterimol/B1: 2.07845
• Sterimol/B2: 3.18669
• Sterimol/B3: 3.90167
• Sterimol/B4: 4.76288
• Sterimol/L: 10.0649

Surface and Volume Properties

• Accessible surface: 346.222
• Positive charged surface: 259.222
• Negative charged surface: 86.9998
• Volume: 157.375
• Hydrophobic surface: 167.044
• Hydrophilic surface: 179.178

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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