NCID-ZINC01688710

MMsINC code: MMs02321327

• Type: Neutral
• Formula: C₅H₁₄NO₃S+
• 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/p+1

Potential Energy
Epot(MMFF94)=18.5833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.237 g/mol
• logS: 0.6214
• SlogP: -0.9853
• Reactive groups: 0

Topological Properties

• Globularity: 0.223957
• Sterimol/B1: 2.2423
• Sterimol/B2: 2.37453
• Sterimol/B3: 3.96498
• Sterimol/B4: 4.7746
• Sterimol/L: 10.7857

Surface and Volume Properties

• Accessible surface: 342.972
• Positive charged surface: 248.791
• Negative charged surface: 94.1807
• Volume: 150.375
• Hydrophobic surface: 161.047
• Hydrophilic surface: 181.925

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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