ANALYTICONDISCOVERY-ZINC05413977

MMsINC code: MMs00036869

• Type: Neutral
• Formula: C₂₄H₂₇FN₄O₇S₂
• SMILES: S(=O)(=O)(CC(=O)N1CC(N(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCNC1=O)c1ccccc1
• InChI: InChI=1/C24H27FN4O7S2/c25-17-8-10-19(11-9-17)38(35,36)29-14-13-28(22(30)16-37(33,34)18-5-2-1-3-6-18)15-21(29)24(32)27-20-7-4-12-26-23(20)31/h1-3,5-6,8-11,20-21H,4,7,12-16H2,(H,26,31)(H,27,32)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=101.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.631 g/mol
• logS: -4.64139
• SlogP: -0.1041
• Reactive groups: 0

Topological Properties

• Globularity: 0.146273
• Sterimol/B1: 3.11927
• Sterimol/B2: 5.68899
• Sterimol/B3: 6.72532
• Sterimol/B4: 8.09651
• Sterimol/L: 18.1285

Surface and Volume Properties

• Accessible surface: 771.583
• Positive charged surface: 453.511
• Negative charged surface: 318.071
• Volume: 473.25
• Hydrophobic surface: 585.308
• Hydrophilic surface: 186.275

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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