ANALYTICONDISCOVERY-ZINC03838890

MMsINC code: MMs00026264

• Type: Neutral
• Formula: C₂₄H₂₇F₂N₅O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)Nc2ccc(F)cc2F)CC1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C24H27F2N5O4S/c1-36-13-21(32)31-12-16(28-24(35)30-18-8-7-15(25)10-17(18)26)11-20(31)23(34)29-19(22(27)33)9-14-5-3-2-4-6-14/h2-8,10,16,19-20H,9,11-13H2,1H3,(H2,27,33)(H,29,34)(H2,28,30,35)/t16-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=114.165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.573 g/mol
• logS: -5.70772
• SlogP: 1.63157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454672
• Sterimol/B1: 2.51735
• Sterimol/B2: 3.13566
• Sterimol/B3: 4.31775
• Sterimol/B4: 14.124
• Sterimol/L: 19.7578

Surface and Volume Properties

• Accessible surface: 811.056
• Positive charged surface: 470.82
• Negative charged surface: 340.235
• Volume: 458
• Hydrophobic surface: 581.196
• Hydrophilic surface: 229.86

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0