ANALYTICONDISCOVERY-ZINC05415567

MMsINC code: MMs00037309

• Type: Neutral
• Formula: C₂₀H₂₅FN₄O₇S₂
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CSCC(O)=O)c1ccc(F)cc1
• InChI: InChI=1/C20H25FN4O7S2/c21-13-3-5-14(6-4-13)34(31,32)25-9-8-24(17(26)11-33-12-18(27)28)10-16(25)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)=110.476 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: 0.140214
• Sterimol/B1: 3.97361
• Sterimol/B2: 5.31253
• Sterimol/B3: 5.34357
• Sterimol/B4: 8.54121
• Sterimol/L: 18.4476

Surface and Volume Properties

• Accessible surface: 725.471
• Positive charged surface: 464.053
• Negative charged surface: 261.418
• Volume: 425.625
• Hydrophobic surface: 456.169
• Hydrophilic surface: 269.302

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