NCID-ZINC01595885

MMsINC code: MMs02250081

• Type: Tautomer
• Formula: C₅H₅N₅S
• SMILES: S=C1N=CNc2nc([nH]c12)N
• InChI: InChI=1/C5H5N5S/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H4,6,7,8,9,10,11)

Potential Energy
Epot(MMFF94)=-10.4342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.196 g/mol
• logS: -2.73203
• SlogP: 0.1212
• Reactive groups: 0

Topological Properties

• Globularity: 1.32447e-07
• Sterimol/B1: 2.33179
• Sterimol/B2: 2.33421
• Sterimol/B3: 3.07187
• Sterimol/B4: 5.95917
• Sterimol/L: 10.2471

Surface and Volume Properties

• Accessible surface: 320.226
• Positive charged surface: 194.975
• Negative charged surface: 125.251
• Volume: 136.125
• Hydrophobic surface: 24.8141
• Hydrophilic surface: 295.4119

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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