IBS-ZINC06645521

MMsINC code: MMs01958971

• Type: Neutral
• Formula: C₁₆H₂₁FN₂O₅S₂
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCS)C(O)=O)c1ccc(F)cc1
• InChI: InChI=1/C16H21FN2O5S2/c17-12-3-5-13(6-4-12)26(23,24)19-8-1-2-11(10-19)15(20)18-14(7-9-25)16(21)22/h3-6,11,14,25H,1-2,7-10H2,(H,18,20)(H,21,22)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=38.2882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.483 g/mol
• logS: -3.26092
• SlogP: 1.1157
• Reactive groups: 1

Topological Properties

• Globularity: 0.115317
• Sterimol/B1: 3.29053
• Sterimol/B2: 3.80673
• Sterimol/B3: 4.76636
• Sterimol/B4: 7.86436
• Sterimol/L: 14.5621

Surface and Volume Properties

• Accessible surface: 616.543
• Positive charged surface: 344.182
• Negative charged surface: 272.361
• Volume: 342.875
• Hydrophobic surface: 392.114
• Hydrophilic surface: 224.429

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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