ALFAAESAR-ZINC02168516

MMsINC code: MMs00022735

• Type: Ionized
• Formula: C₈H₁₅N₂OS+
• SMILES: S=C=NCCC[NH+]1CCOCC1
• InChI: InChI=1/C8H14N2OS/c12-8-9-2-1-3-10-4-6-11-7-5-10/h1-7H2/p+1

Potential Energy
Epot(MMFF94)=37.8377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.287 g/mol
• logS: -1.11136
• SlogP: -0.6056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0788817
• Sterimol/B1: 2.45204
• Sterimol/B2: 2.73478
• Sterimol/B3: 3.23915
• Sterimol/B4: 5.25576
• Sterimol/L: 13.9245

Surface and Volume Properties

• Accessible surface: 411.087
• Positive charged surface: 299.509
• Negative charged surface: 111.578
• Volume: 189.5
• Hydrophobic surface: 253.23
• Hydrophilic surface: 157.857

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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