ANALYTICONDISCOVERY-ZINC04221929

MMsINC code: MMs00030322

• Type: Neutral
• Formula: C₂₂H₂₉FN₄O₆S
• SMILES: S(CC(=O)NC1CC(N(CC1)C(=O)CCC(O)=O)C(=O)NC(Cc1ccc(F)cc1)C(=O)N)C
• InChI: InChI=1/C22H29FN4O6S/c1-34-12-18(28)25-15-8-9-27(19(29)6-7-20(30)31)17(11-15)22(33)26-16(21(24)32)10-13-2-4-14(23)5-3-13/h2-5,15-17H,6-12H2,1H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=113.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.56 g/mol
• logS: -3.70911
• SlogP: 0.04187
• Reactive groups: 0

Topological Properties

• Globularity: 0.22896
• Sterimol/B1: 3.2926
• Sterimol/B2: 5.01841
• Sterimol/B3: 6.82918
• Sterimol/B4: 9.04972
• Sterimol/L: 17.7357

Surface and Volume Properties

• Accessible surface: 757.924
• Positive charged surface: 466.404
• Negative charged surface: 291.52
• Volume: 438.875
• Hydrophobic surface: 469.855
• Hydrophilic surface: 288.069

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0