APOLLO-ZINC00164983

MMsINC code: MMs00047596

• Type: Neutral
• Formula: C₅H₈N₃S+
• SMILES: S=C(N)c1[nH+]c([nH]c1)C
• InChI: InChI=1/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=16.2755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.206 g/mol
• logS: -1.41543
• SlogP: -0.22858
• Reactive groups: 0

Topological Properties

• Globularity: 0.0253219
• Sterimol/B1: 2.21483
• Sterimol/B2: 2.39934
• Sterimol/B3: 2.69193
• Sterimol/B4: 4.88123
• Sterimol/L: 10.6527

Surface and Volume Properties

• Accessible surface: 323.903
• Positive charged surface: 215.025
• Negative charged surface: 108.878
• Volume: 133
• Hydrophobic surface: 103.306
• Hydrophilic surface: 220.597

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