PUBCHEM-ZINC05113913

MMsINC code: MMs03202002

• Type: Neutral
• Formula: C₅H₁₃NS₂
• SMILES: SCC(N)CCCS
• InChI: InChI=1/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=14.1408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.298 g/mol
• logS: -1.66236
• SlogP: 0.9535
• Reactive groups: 1

Topological Properties

• Globularity: 0.0848681
• Sterimol/B1: 2.57477
• Sterimol/B2: 3.09661
• Sterimol/B3: 3.24144
• Sterimol/B4: 3.46279
• Sterimol/L: 12.5483

Surface and Volume Properties

• Accessible surface: 354.141
• Positive charged surface: 234.363
• Negative charged surface: 119.778
• Volume: 151.125
• Hydrophobic surface: 203.592
• Hydrophilic surface: 150.549

Pharmacophoric Properties

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