ENAMINE-ZINC01042135

MMsINC code: MMs01237637

• Type: Neutral
• Formula: C₉H₁₁N₂S+
• SMILES: S(C)c1[nH+]c2c(n1C)cccc2
• InChI: InChI=1/C9H10N2S/c1-11-8-6-4-3-5-7(8)10-9(11)12-2/h3-6H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=5.56972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.267 g/mol
• logS: -3.29734
• SlogP: 2.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662698
• Sterimol/B1: 2.24449
• Sterimol/B2: 2.90225
• Sterimol/B3: 3.10415
• Sterimol/B4: 6.30564
• Sterimol/L: 11.7265

Surface and Volume Properties

• Accessible surface: 375.633
• Positive charged surface: 237.774
• Negative charged surface: 137.859
• Volume: 176.375
• Hydrophobic surface: 269.73
• Hydrophilic surface: 105.903

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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