ENAMINE-ZINC00111006

MMsINC code: MMs01224278

• Type: Neutral
• Formula: C₅H₃N₄S-
• SMILES: s1cc(cc1)-c1nnn[n-]1
• InChI: InChI=1/C5H3N4S/c1-2-10-3-4(1)5-6-8-9-7-5/h1-3H/q-1

Potential Energy
Epot(MMFF94)=11.9683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.173 g/mol
• logS: -1.69926
• SlogP: 0.5573
• Reactive groups: 0

Topological Properties

• Globularity: 1.34907e-08
• Sterimol/B1: 2.18493
• Sterimol/B2: 2.18507
• Sterimol/B3: 2.54002
• Sterimol/B4: 4.76382
• Sterimol/L: 10.2072

Surface and Volume Properties

• Accessible surface: 298.324
• Positive charged surface: 70.1904
• Negative charged surface: 228.134
• Volume: 124.25
• Hydrophobic surface: 177.886
• Hydrophilic surface: 120.438

Pharmacophoric Properties

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