APOLLO-ZINC00158627

MMsINC code: MMs00045000

• Type: Neutral
• Formula: C₈H₉N₂S+
• SMILES: s1c2c(nc1C[NH3+])cccc2
• InChI: InChI=1/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2/p+1

Potential Energy
Epot(MMFF94)=16.7345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.24 g/mol
• logS: -1.54234
• SlogP: 1.3046
• Reactive groups: 0

Topological Properties

• Globularity: 0.0188257
• Sterimol/B1: 2.37982
• Sterimol/B2: 2.38046
• Sterimol/B3: 2.88836
• Sterimol/B4: 5.17781
• Sterimol/L: 11.732

Surface and Volume Properties

• Accessible surface: 354.068
• Positive charged surface: 227.85
• Negative charged surface: 126.218
• Volume: 158
• Hydrophobic surface: 258.455
• Hydrophilic surface: 95.613

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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