LOPAC-ZINC03874969

MMsINC code: MMs02126052

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

Potential Energy
Epot(MMFF94)=-18.0936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.308 g/mol
• logS: -1.39474
• SlogP: -0.46223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445412
• Sterimol/B1: 2.16892
• Sterimol/B2: 2.47767
• Sterimol/B3: 3.35803
• Sterimol/B4: 4.46289
• Sterimol/L: 14.6464

Surface and Volume Properties

• Accessible surface: 424.725
• Positive charged surface: 351.616
• Negative charged surface: 73.1086
• Volume: 189.5
• Hydrophobic surface: 210.219
• Hydrophilic surface: 214.506

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