ACROSORGANICS-ZINC00002183

MMsINC code: MMs00002690

• Type: Neutral
• Formula: C₅H₃N₄S-
• SMILES: [S-]c1ncnc2[nH]ncc12
• InChI: InChI=1/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=8.4237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.173 g/mol
• logS: -2.798
• SlogP: 0.2587
• Reactive groups: 0

Topological Properties

• Globularity: 2.1173e-08
• Sterimol/B1: 2.34797
• Sterimol/B2: 2.34803
• Sterimol/B3: 4.36772
• Sterimol/B4: 4.56791
• Sterimol/L: 8.82247

Surface and Volume Properties

• Accessible surface: 294.298
• Positive charged surface: 153.297
• Negative charged surface: 134.914
• Volume: 123.375
• Hydrophobic surface: 84.723
• Hydrophilic surface: 209.575

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• 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