ENAMINE-ZINC00111006

MMsINC code: MMs01224279

• Type: Tautomer
• Formula: C₅H₄N₄S
• SMILES: s1cc(cc1)-c1[nH]nnn1
• InChI: InChI=1/C5H4N4S/c1-2-10-3-4(1)5-6-8-9-7-5/h1-3H,(H,6,7,8,9)

Potential Energy
Epot(MMFF94)=19.9698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.181 g/mol
• logS: -1.67487
• SlogP: 0.9282
• Reactive groups: 0

Topological Properties

• Globularity: 5.71032e-07
• Sterimol/B1: 2.18292
• Sterimol/B2: 2.18708
• Sterimol/B3: 2.54672
• Sterimol/B4: 4.59343
• Sterimol/L: 10.2145

Surface and Volume Properties

• Accessible surface: 302.121
• Positive charged surface: 91.7213
• Negative charged surface: 177.045
• Volume: 126
• Hydrophobic surface: 218.818
• Hydrophilic surface: 83.303

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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