ASINEX-ZINC00218088

MMsINC code: MMs00093735

• Type: Ionized
• Formula: C₈H₁₂NOS+
• SMILES: s1cccc1C(=O)C([NH3+])CC
• InChI: InChI=1/C8H11NOS/c1-2-6(9)8(10)7-4-3-5-11-7/h3-6H,2,9H2,1H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=23.9558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.256 g/mol
• logS: -1.69241
• SlogP: 0.9513
• Reactive groups: 0

Topological Properties

• Globularity: 0.0913361
• Sterimol/B1: 2.20677
• Sterimol/B2: 2.86603
• Sterimol/B3: 3.23172
• Sterimol/B4: 5.37331
• Sterimol/L: 11.4422

Surface and Volume Properties

• Accessible surface: 366.245
• Positive charged surface: 216.901
• Negative charged surface: 149.344
• Volume: 168.75
• Hydrophobic surface: 255.623
• Hydrophilic surface: 110.622

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1