PUBCHEM-ZINC06596196

MMsINC code: MMs03814304

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=6.25174 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: 0.0959422
• Sterimol/B1: 3.27687
• Sterimol/B2: 3.29835
• Sterimol/B3: 3.43997
• Sterimol/B4: 3.53907
• Sterimol/L: 11.2872

Surface and Volume Properties

• Accessible surface: 355.918
• Positive charged surface: 239.269
• Negative charged surface: 116.649
• Volume: 158
• Hydrophobic surface: 165.973
• Hydrophilic surface: 189.945

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