NCID-ZINC04429328

MMsINC code: MMs02387361

• Type: Neutral
• Formula: C₇H₁₈N₃S+
• SMILES: S(CC[NH+](CC)CC)C(N)=N
• InChI: InChI=1/C7H17N3S/c1-3-10(4-2)5-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)/p+1

Potential Energy
Epot(MMFF94)=-12.8784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.308 g/mol
• logS: -1.64562
• SlogP: -0.46223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0982854
• Sterimol/B1: 1.76972
• Sterimol/B2: 3.49122
• Sterimol/B3: 4.80505
• Sterimol/B4: 5.34001
• Sterimol/L: 12.23

Surface and Volume Properties

• Accessible surface: 412.55
• Positive charged surface: 305.358
• Negative charged surface: 107.192
• Volume: 190
• Hydrophobic surface: 199.185
• Hydrophilic surface: 213.365

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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