NANOSIN-ZINC04256852

MMsINC code: MMs02204997

• Type: Neutral
• Formula: C₄H₁₁N₄S+
• SMILES: S(CC)C(NC(=[NH2+])N)=N
• InChI: InChI=1/C4H10N4S/c1-2-9-4(7)8-3(5)6/h2H2,1H3,(H5,5,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-109.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.226 g/mol
• logS: -1.84981
• SlogP: -1.66233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443627
• Sterimol/B1: 2.53769
• Sterimol/B2: 3.0227
• Sterimol/B3: 3.47134
• Sterimol/B4: 4.0601
• Sterimol/L: 11.4061

Surface and Volume Properties

• Accessible surface: 342.869
• Positive charged surface: 249.146
• Negative charged surface: 93.7233
• Volume: 138.75
• Hydrophobic surface: 99.5221
• Hydrophilic surface: 243.3469

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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