ASINEX-ZINC04498939

MMsINC code: MMs00343651

• Type: Neutral
• Formula: C₁₈H₁₇FN₂O₂S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(F)cc1
• InChI: InChI=1/C18H17FN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18-/m0/s1

Potential Energy
Epot(MMFF94)=45.4285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.41 g/mol
• logS: -4.14217
• SlogP: 3.3951
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826079
• Sterimol/B1: 2.81905
• Sterimol/B2: 3.81866
• Sterimol/B3: 4.76023
• Sterimol/B4: 5.69322
• Sterimol/L: 15.5712

Surface and Volume Properties

• Accessible surface: 544.369
• Positive charged surface: 294.847
• Negative charged surface: 249.523
• Volume: 301.625
• Hydrophobic surface: 367.911
• Hydrophilic surface: 176.458

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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