PUBCHEM-ZINC05132959

MMsINC code: MMs03207900

• Type: Ionized
• Formula: C₇H₁₈N₃S+
• SMILES: S(\C(=N/C)\N)CCC[NH+](C)C
• InChI: InChI=1/C7H17N3S/c1-9-7(8)11-6-4-5-10(2)3/h4-6H2,1-3H3,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=-3.11711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.308 g/mol
• logS: -1.08698
• SlogP: -0.8013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769482
• Sterimol/B1: 2.25767
• Sterimol/B2: 2.87532
• Sterimol/B3: 3.4595
• Sterimol/B4: 5.69412
• Sterimol/L: 12.3777

Surface and Volume Properties

• Accessible surface: 417.7
• Positive charged surface: 362.014
• Negative charged surface: 55.6856
• Volume: 191.875
• Hydrophobic surface: 245.888
• Hydrophilic surface: 171.812

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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