ANALYTICONDISCOVERY-ZINC05415575

MMsINC code: MMs00037313

• Type: Neutral
• Formula: C₂₀H₂₅FN₄O₇S₂
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)CSCC(O)=O)C(=O)NC1CCCNC1=O)c1ccc(F)cc1
• InChI: InChI=1/C20H25FN4O7S2/c21-13-3-5-14(6-4-13)34(31,32)24-8-9-25(17(26)11-33-12-18(27)28)16(10-24)20(30)23-15-2-1-7-22-19(15)29/h3-6,15-16H,1-2,7-12H2,(H,22,29)(H,23,30)(H,27,28)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=139.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.571 g/mol
• logS: -3.69408
• SlogP: -0.7602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0917923
• Sterimol/B1: 2.62
• Sterimol/B2: 4.72041
• Sterimol/B3: 5.84713
• Sterimol/B4: 11.4272
• Sterimol/L: 17.0609

Surface and Volume Properties

• Accessible surface: 757.971
• Positive charged surface: 469.106
• Negative charged surface: 288.865
• Volume: 424.875
• Hydrophobic surface: 472.423
• Hydrophilic surface: 285.548

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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