PUBCHEM-ZINC05113913

MMsINC code: MMs03202003

• Type: Ionized
• Formula: C₅H₁₄NS₂+
• SMILES: SCC([NH3+])CCCS
• InChI: InChI=1/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=13.1576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.306 g/mol
• logS: -1.63797
• SlogP: 0.2367
• Reactive groups: 1

Topological Properties

• Globularity: 0.103797
• Sterimol/B1: 2.77333
• Sterimol/B2: 3.05613
• Sterimol/B3: 3.22705
• Sterimol/B4: 3.40775
• Sterimol/L: 12.429

Surface and Volume Properties

• Accessible surface: 357.607
• Positive charged surface: 242.27
• Negative charged surface: 115.337
• Volume: 152.625
• Hydrophobic surface: 195.501
• Hydrophilic surface: 162.106

Pharmacophoric Properties

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