APOLLO-ZINC02381185

MMsINC code: MMs00051663

• Type: Neutral
• Formula: C₈H₁₁N₂S+
• SMILES: s1cccc1C[NH2+]CCC#N
• InChI: InChI=1/C8H10N2S/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6,10H,2,5,7H2/p+1

Potential Energy
Epot(MMFF94)=5.88896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.256 g/mol
• logS: -1.16695
• SlogP: 0.991584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725081
• Sterimol/B1: 2.61447
• Sterimol/B2: 3.20389
• Sterimol/B3: 3.67645
• Sterimol/B4: 3.81626
• Sterimol/L: 13.7118

Surface and Volume Properties

• Accessible surface: 384.951
• Positive charged surface: 230.407
• Negative charged surface: 154.543
• Volume: 171.125
• Hydrophobic surface: 269.504
• Hydrophilic surface: 115.447

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