PUBCHEM-ZINC05438351

MMsINC code: MMs03269363

• Type: Ionized
• Formula: C₆H₁₄NOS+
• SMILES: S(C(=O)C)CC[NH+](C)C
• InChI: InChI=1/C6H13NOS/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=16.7648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.25 g/mol
• logS: -0.85059
• SlogP: -0.5894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579352
• Sterimol/B1: 2.76317
• Sterimol/B2: 2.81489
• Sterimol/B3: 3.14197
• Sterimol/B4: 3.71147
• Sterimol/L: 12.3681

Surface and Volume Properties

• Accessible surface: 363.11
• Positive charged surface: 279.086
• Negative charged surface: 84.0236
• Volume: 158.125
• Hydrophobic surface: 231.655
• Hydrophilic surface: 131.455

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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