APOLLO-ZINC02559873

MMsINC code: MMs00053738

• Type: Tautomer
• Formula: C₄H₆N₃S+
• SMILES: S=C(N)c1[nH+]c[nH]c1
• InChI: InChI=1/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)/p+1

Potential Energy
Epot(MMFF94)=17.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.179 g/mol
• logS: -1.42314
• SlogP: -0.537
• Reactive groups: 0

Topological Properties

• Globularity: 0.00844161
• Sterimol/B1: 2.097
• Sterimol/B2: 2.76236
• Sterimol/B3: 3.26846
• Sterimol/B4: 4.34102
• Sterimol/L: 8.9958

Surface and Volume Properties

• Accessible surface: 287.506
• Positive charged surface: 205.661
• Negative charged surface: 81.845
• Volume: 114.375
• Hydrophobic surface: 40.9091
• Hydrophilic surface: 246.5969

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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