NCID-ZINC05007992

MMsINC code: MMs02427273

• Type: Tautomer
• Formula: C₈H₁₆N₂S
• SMILES: SCC(NC1CCCCC1)=N
• InChI: InChI=1/C8H16N2S/c9-8(6-11)10-7-4-2-1-3-5-7/h7,11H,1-6H2,(H2,9,10)

Potential Energy
Epot(MMFF94)=16.4975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.296 g/mol
• logS: -2.42347
• SlogP: 1.81577
• Reactive groups: 1

Topological Properties

• Globularity: 0.0952848
• Sterimol/B1: 2.93952
• Sterimol/B2: 3.33669
• Sterimol/B3: 3.69669
• Sterimol/B4: 3.72507
• Sterimol/L: 12.8554

Surface and Volume Properties

• Accessible surface: 387.065
• Positive charged surface: 280.836
• Negative charged surface: 106.229
• Volume: 178.75
• Hydrophobic surface: 286.762
• Hydrophilic surface: 100.303

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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