ENAMINE-ZINC06083734

MMsINC code: MMs01653778

• Type: Neutral
• Formula: C₁₆H₁₈FN₃O₅S₂
• SMILES: S(=O)(=O)(NCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1cc(F)ccc1
• InChI: InChI=1/C16H18FN3O5S2/c17-13-2-1-3-15(10-13)27(24,25)20-11-16(21)19-9-8-12-4-6-14(7-5-12)26(18,22)23/h1-7,10,20H,8-9,11H2,(H,19,21)(H2,18,22,23)

Potential Energy
Epot(MMFF94)=15.9153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.466 g/mol
• logS: -3.74639
• SlogP: 0.11027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424854
• Sterimol/B1: 2.41628
• Sterimol/B2: 2.91898
• Sterimol/B3: 5.14797
• Sterimol/B4: 5.94653
• Sterimol/L: 20.4106

Surface and Volume Properties

• Accessible surface: 651.438
• Positive charged surface: 330.423
• Negative charged surface: 321.015
• Volume: 338.25
• Hydrophobic surface: 386.889
• Hydrophilic surface: 264.549

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: 0
• Oprea's lead like rule: 1