PUBCHEM-ZINC00572642

MMsINC code: MMs02707215

• Type: Neutral
• Formula: C₆H₁₅NS₂
• SMILES: SCCN(CCS)CC
• InChI: InChI=1/C6H15NS2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3

Potential Energy
Epot(MMFF94)=28.0913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.325 g/mol
• logS: -1.79256
• SlogP: 1.1679
• Reactive groups: 1

Topological Properties

• Globularity: 0.139086
• Sterimol/B1: 2.44837
• Sterimol/B2: 2.54604
• Sterimol/B3: 3.431
• Sterimol/B4: 6.99554
• Sterimol/L: 11.6724

Surface and Volume Properties

• Accessible surface: 382.319
• Positive charged surface: 249.157
• Negative charged surface: 133.162
• Volume: 168.875
• Hydrophobic surface: 249.157
• Hydrophilic surface: 133.162

Pharmacophoric Properties

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