APOLLO-ZINC00166456

MMsINC code: MMs00048060

• Type: Neutral
• Formula: C₅H₈N₃S+
• SMILES: s1cc(nc1C)C(=[NH2+])N
• InChI: InChI=1/C5H7N3S/c1-3-8-4(2-9-3)5(6)7/h2H,1H3,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=0.707792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.206 g/mol
• logS: -0.82821
• SlogP: -1.08408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0161353
• Sterimol/B1: 2.37496
• Sterimol/B2: 2.37589
• Sterimol/B3: 3.12259
• Sterimol/B4: 4.44307
• Sterimol/L: 10.2716

Surface and Volume Properties

• Accessible surface: 318.059
• Positive charged surface: 200.148
• Negative charged surface: 117.91
• Volume: 130.875
• Hydrophobic surface: 183.386
• Hydrophilic surface: 134.673

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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