PUBCHEM-ZINC05157361

MMsINC code: MMs03213818

• Type: Ionized
• Formula: C₇H₁₀NS+
• SMILES: s1cccc1C(C[NH3+])=C
• InChI: InChI=1/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1

Potential Energy
Epot(MMFF94)=9.93962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.23 g/mol
• logS: -1.3379
• SlogP: 1.0032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684558
• Sterimol/B1: 2.11916
• Sterimol/B2: 2.17169
• Sterimol/B3: 3.36382
• Sterimol/B4: 5.60879
• Sterimol/L: 10.0041

Surface and Volume Properties

• Accessible surface: 326.82
• Positive charged surface: 196.047
• Negative charged surface: 130.773
• Volume: 143.375
• Hydrophobic surface: 224.36
• Hydrophilic surface: 102.46

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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