ANALYTICONDISCOVERY-ZINC04151706

MMsINC code: MMs00029475

• Type: Neutral
• Formula: C₂₄H₃₃F₃N₄O₆S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)C1NCCC1)C(=O)NC(C(C)C)C(OC)=O)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C24H33F3N4O6S/c1-14(2)20(23(34)37-3)29-21(32)19-13-16(9-11-31(19)22(33)18-8-5-10-28-18)30-38(35,36)17-7-4-6-15(12-17)24(25,26)27/h4,6-7,12,14,16,18-20,28,30H,5,8-11,13H2,1-3H3,(H,29,32)/t16-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=146.188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.61 g/mol
• logS: -4.52918
• SlogP: 1.7206
• Reactive groups: 0

Topological Properties

• Globularity: 0.119893
• Sterimol/B1: 2.46084
• Sterimol/B2: 3.65739
• Sterimol/B3: 6.84946
• Sterimol/B4: 10.3746
• Sterimol/L: 17.7966

Surface and Volume Properties

• Accessible surface: 813.862
• Positive charged surface: 495.068
• Negative charged surface: 318.794
• Volume: 480.25
• Hydrophobic surface: 527.13
• Hydrophilic surface: 286.732

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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