ENAMINE-ZINC03441198

MMsINC code: MMs01444183

• Type: Neutral
• Formula: C₁₈H₂₂FN₃O₅S₃
• SMILES: S(=O)(=O)(NC(CCSC)C(=O)NCc1ccc(S(=O)(=O)N)cc1)c1ccc(F)cc1
• InChI: InChI=1/C18H22FN3O5S3/c1-28-11-10-17(22-30(26,27)16-8-4-14(19)5-9-16)18(23)21-12-13-2-6-15(7-3-13)29(20,24)25/h2-9,17,22H,10-12H2,1H3,(H,21,23)(H2,20,24,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=22.3922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.586 g/mol
• logS: -4.87857
• SlogP: 1.4559
• Reactive groups: 0

Topological Properties

• Globularity: 0.124674
• Sterimol/B1: 2.57508
• Sterimol/B2: 4.57882
• Sterimol/B3: 5.02605
• Sterimol/B4: 9.10084
• Sterimol/L: 19.039

Surface and Volume Properties

• Accessible surface: 716.554
• Positive charged surface: 355.262
• Negative charged surface: 361.292
• Volume: 394.5
• Hydrophobic surface: 433.068
• Hydrophilic surface: 283.486

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• 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