PUBCHEM-ZINC05605302

MMsINC code: MMs03322521

• Type: Ionized
• Formula: C₄H₁₂N₃S+
• SMILES: S(CC[NH2+]C)C(N)=N
• InChI: InChI=1/C4H11N3S/c1-7-2-3-8-4(5)6/h7H,2-3H2,1H3,(H3,5,6)/p+1

Potential Energy
Epot(MMFF94)=-19.8432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.227 g/mol
• logS: -0.86025
• SlogP: -1.19373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360834
• Sterimol/B1: 2.38487
• Sterimol/B2: 2.39028
• Sterimol/B3: 3.09404
• Sterimol/B4: 3.32297
• Sterimol/L: 12.1471

Surface and Volume Properties

• Accessible surface: 342.228
• Positive charged surface: 274.928
• Negative charged surface: 67.2997
• Volume: 134.375
• Hydrophobic surface: 119.122
• Hydrophilic surface: 223.106

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