ANALYTICONDISCOVERY-ZINC05413996

MMsINC code: MMs00036874

• Type: Neutral
• Formula: C₂₅H₂₈FN₅O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)Nc1ccc(cc1)C(=O)C)c1ccc(F)cc1
• InChI: InChI=1/C25H28FN5O6S/c1-16(32)17-4-8-19(9-5-17)28-25(35)30-13-14-31(38(36,37)20-10-6-18(26)7-11-20)22(15-30)24(34)29-21-3-2-12-27-23(21)33/h4-11,21-22H,2-3,12-15H2,1H3,(H,27,33)(H,28,35)(H,29,34)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=122.387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.592 g/mol
• logS: -4.68371
• SlogP: 1.3301
• Reactive groups: 0

Topological Properties

• Globularity: 0.100593
• Sterimol/B1: 4.29404
• Sterimol/B2: 4.9583
• Sterimol/B3: 6.26096
• Sterimol/B4: 7.12302
• Sterimol/L: 19.3639

Surface and Volume Properties

• Accessible surface: 769.671
• Positive charged surface: 483.982
• Negative charged surface: 285.689
• Volume: 471.875
• Hydrophobic surface: 584.518
• Hydrophilic surface: 185.153

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0