ENAMINE-ZINC03277866

MMsINC code: MMs01346237

• Type: Neutral
• Formula: C₂₅H₂₀ClF₄N₃O₅S
• SMILES: Clc1cc(cnc1NC(=O)COC(=O)CC1N(S(=O)(=O)c2ccc(F)cc2)CCc2c1cccc2)C(F)(F)F
• InChI: InChI=1/C25H20ClF4N3O5S/c26-20-11-16(25(28,29)30)13-31-24(20)32-22(34)14-38-23(35)12-21-19-4-2-1-3-15(19)9-10-33(21)39(36,37)18-7-5-17(27)6-8-18/h1-8,11,13,21H,9-10,12,14H2,(H,31,32,34)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=135.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.962 g/mol
• logS: -6.67567
• SlogP: 5.15997
• Reactive groups: 1

Topological Properties

• Globularity: 0.0906687
• Sterimol/B1: 2.55875
• Sterimol/B2: 2.5701
• Sterimol/B3: 7.51717
• Sterimol/B4: 8.83229
• Sterimol/L: 20.2889

Surface and Volume Properties

• Accessible surface: 796.184
• Positive charged surface: 360.289
• Negative charged surface: 435.895
• Volume: 461.75
• Hydrophobic surface: 567.604
• Hydrophilic surface: 228.58

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0