NCID-ZINC05103903

MMsINC code: MMs02440241

• Type: Neutral
• Formula: C₅H₉N₄S+
• SMILES: S=C(N)c1[nH+]cn(C)c1N
• InChI: InChI=1/C5H8N4S/c1-9-2-8-3(4(9)6)5(7)10/h2H,6H2,1H3,(H2,7,10)/p+1

Potential Energy
Epot(MMFF94)=5.52897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.221 g/mol
• logS: -1.34929
• SlogP: -0.5852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278193
• Sterimol/B1: 2.42172
• Sterimol/B2: 2.98494
• Sterimol/B3: 3.81554
• Sterimol/B4: 4.67575
• Sterimol/L: 10.198

Surface and Volume Properties

• Accessible surface: 333.346
• Positive charged surface: 251.046
• Negative charged surface: 82.3004
• Volume: 142.375
• Hydrophobic surface: 72.74
• Hydrophilic surface: 260.606

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