IBS-ZINC06645518

MMsINC code: MMs01958965

• Type: Neutral
• Formula: C₁₇H₂₃FN₂O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(C)C)C(O)=O)c1ccc(F)cc1
• InChI: InChI=1/C17H23FN2O5S/c1-11(2)15(17(22)23)19-16(21)12-4-3-9-20(10-12)26(24,25)14-7-5-13(18)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=48.2532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.444 g/mol
• logS: -2.80144
• SlogP: 1.4518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987851
• Sterimol/B1: 3.93378
• Sterimol/B2: 4.44687
• Sterimol/B3: 4.58831
• Sterimol/B4: 6.24166
• Sterimol/L: 14.9522

Surface and Volume Properties

• Accessible surface: 598.261
• Positive charged surface: 354.374
• Negative charged surface: 243.887
• Volume: 335.625
• Hydrophobic surface: 400.653
• Hydrophilic surface: 197.608

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