OAKWOOD-ZINC03710557

MMsINC code: MMs02547991

• Type: Neutral
• Formula: C₅H₉N₂S+
• SMILES: s1cc(nc1C[NH3+])C
• InChI: InChI=1/C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=2.77024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.207 g/mol
• logS: -0.04025
• SlogP: 0.45982
• Reactive groups: 0

Topological Properties

• Globularity: 0.050882
• Sterimol/B1: 2.24559
• Sterimol/B2: 2.29069
• Sterimol/B3: 2.46331
• Sterimol/B4: 5.36729
• Sterimol/L: 9.89652

Surface and Volume Properties

• Accessible surface: 314.533
• Positive charged surface: 217.271
• Negative charged surface: 97.2626
• Volume: 127
• Hydrophobic surface: 229.652
• Hydrophilic surface: 84.881

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