PUBCHEM-ZINC05819657

MMsINC code: MMs03398760

• Type: Ionized
• Formula: C₈H₁₈NOS+
• SMILES: S(C(=O)CCC)CC[NH+](C)C
• InChI: InChI=1/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=15.2033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.304 g/mol
• logS: -1.56758
• SlogP: 0.1908
• Reactive groups: 1

Topological Properties

• Globularity: 0.0356307
• Sterimol/B1: 2.86381
• Sterimol/B2: 2.87161
• Sterimol/B3: 3.14728
• Sterimol/B4: 3.58909
• Sterimol/L: 14.9099

Surface and Volume Properties

• Accessible surface: 429.176
• Positive charged surface: 340.288
• Negative charged surface: 88.8884
• Volume: 193.125
• Hydrophobic surface: 281.433
• Hydrophilic surface: 147.743

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