ENAMINE-ZINC02655472

MMsINC code: MMs01278533

• Type: Neutral
• Formula: C₁₈H₁₉ClF₃N₃O₅S₂
• SMILES: Clc1ccc(cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC(=O)NCCCC)cc1)C(F)(F)F
• InChI: InChI=1/C18H19ClF3N3O5S2/c1-2-3-10-23-17(26)25-31(27,28)14-7-5-13(6-8-14)24-32(29,30)16-11-12(18(20,21)22)4-9-15(16)19/h4-9,11,24H,2-3,10H2,1H3,(H2,23,25,26)

Potential Energy
Epot(MMFF94)=-9.47542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.945 g/mol
• logS: -6.14816
• SlogP: 4.2591
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792095
• Sterimol/B1: 4.00534
• Sterimol/B2: 4.5579
• Sterimol/B3: 4.98762
• Sterimol/B4: 6.14771
• Sterimol/L: 19.5171

Surface and Volume Properties

• Accessible surface: 718.389
• Positive charged surface: 334.711
• Negative charged surface: 383.678
• Volume: 392.75
• Hydrophobic surface: 397.202
• Hydrophilic surface: 321.187

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1