PUBCHEM-ZINC05357110

MMsINC code: MMs03247367

• Type: Ionized
• Formula: C₅H₁₄N₃S+
• SMILES: S(CC([NH3+])(C)C)C(N)=N
• InChI: InChI=1/C5H13N3S/c1-5(2,8)3-9-4(6)7/h3,8H2,1-2H3,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=-15.5474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.254 g/mol
• logS: -1.43909
• SlogP: -0.36643
• Reactive groups: 0

Topological Properties

• Globularity: 0.152598
• Sterimol/B1: 2.17905
• Sterimol/B2: 3.4446
• Sterimol/B3: 3.56683
• Sterimol/B4: 4.56371
• Sterimol/L: 11.0261

Surface and Volume Properties

• Accessible surface: 348.226
• Positive charged surface: 260.204
• Negative charged surface: 88.0222
• Volume: 151.375
• Hydrophobic surface: 116.026
• Hydrophilic surface: 232.2

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