NCID-ZINC01733093

MMsINC code: MMs02355645

• Type: Tautomer
• Formula: C₇H₁₄N₂S
• SMILES: SCC(NC1CCCC1)=N
• InChI: InChI=1/C7H14N2S/c8-7(5-10)9-6-3-1-2-4-6/h6,10H,1-5H2,(H2,8,9)

Potential Energy
Epot(MMFF94)=28.1589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.269 g/mol
• logS: -1.90825
• SlogP: 1.42567
• Reactive groups: 1

Topological Properties

• Globularity: 0.100684
• Sterimol/B1: 2.57421
• Sterimol/B2: 2.79732
• Sterimol/B3: 3.28988
• Sterimol/B4: 4.21205
• Sterimol/L: 12.0846

Surface and Volume Properties

• Accessible surface: 367.014
• Positive charged surface: 260.875
• Negative charged surface: 106.139
• Volume: 163.5
• Hydrophobic surface: 260.918
• Hydrophilic surface: 106.096

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