IBS-ZINC00500585

MMsINC code: MMs01741006

• Type: Neutral
• Formula: C₉H₉N₂S+
• SMILES: S1CCn2c3c([nH+]c12)cccc3
• InChI: InChI=1/C9H8N2S/c1-2-4-8-7(3-1)10-9-11(8)5-6-12-9/h1-4H,5-6H2/p+1

Potential Energy
Epot(MMFF94)=18.7352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.251 g/mol
• logS: -3.44618
• SlogP: 1.8275
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278665
• Sterimol/B1: 2.68128
• Sterimol/B2: 2.71928
• Sterimol/B3: 3.89919
• Sterimol/B4: 4.25487
• Sterimol/L: 11.4296

Surface and Volume Properties

• Accessible surface: 354.658
• Positive charged surface: 229.689
• Negative charged surface: 124.969
• Volume: 166.625
• Hydrophobic surface: 244.561
• Hydrophilic surface: 110.097

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