PUBCHEM-ZINC02010976

MMsINC code: MMs02849125

• Type: Ionized
• Formula: C₇H₁₆NS₂+
• SMILES: S1SCC([NH+](CC)CC)C1
• InChI: InChI=1/C7H15NS2/c1-3-8(4-2)7-5-9-10-6-7/h7H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=31.4546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.344 g/mol
• logS: -2.36298
• SlogP: 0.6747
• Reactive groups: 1

Topological Properties

• Globularity: 0.343021
• Sterimol/B1: 2.23873
• Sterimol/B2: 3.33387
• Sterimol/B3: 3.8644
• Sterimol/B4: 6.63222
• Sterimol/L: 10.1253

Surface and Volume Properties

• Accessible surface: 370.466
• Positive charged surface: 227.747
• Negative charged surface: 142.719
• Volume: 182.125
• Hydrophobic surface: 216.49
• Hydrophilic surface: 153.976

Pharmacophoric Properties

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