PUBCHEM-ZINC06596197

MMsINC code: MMs03814306

• Type: Ionized
• Formula: C₅H₁₂NOS₂+
• SMILES: S(SCC)CC([NH3+])C=O
• InChI: InChI=1/C5H11NOS2/c1-2-8-9-4-5(6)3-7/h3,5H,2,4,6H2,1H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=6.2738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.289 g/mol
• logS: -1.71295
• SlogP: 0.1971
• Reactive groups: 1

Topological Properties

• Globularity: 0.093468
• Sterimol/B1: 3.00238
• Sterimol/B2: 3.12472
• Sterimol/B3: 3.42074
• Sterimol/B4: 3.88112
• Sterimol/L: 11.862

Surface and Volume Properties

• Accessible surface: 357.114
• Positive charged surface: 240.32
• Negative charged surface: 116.794
• Volume: 157.125
• Hydrophobic surface: 160.032
• Hydrophilic surface: 197.082

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1