IFLAB-ZINC03027844

MMsINC code: MMs02004916

• Type: Neutral
• Formula: C₁₇H₂₄FN₃O₅S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC(C)C)c1cc(C)c(F)cc1
• InChI: InChI=1/C17H24FN3O5S/c1-11(2)20-17(23)16(22)19-10-15-21(7-4-8-26-15)27(24,25)13-5-6-14(18)12(3)9-13/h5-6,9,11,15H,4,7-8,10H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=93.0793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.459 g/mol
• logS: -3.12743
• SlogP: 0.51202
• Reactive groups: 0

Topological Properties

• Globularity: 0.139241
• Sterimol/B1: 2.46214
• Sterimol/B2: 2.53657
• Sterimol/B3: 5.99291
• Sterimol/B4: 9.99959
• Sterimol/L: 16.2943

Surface and Volume Properties

• Accessible surface: 633.145
• Positive charged surface: 413.359
• Negative charged surface: 219.787
• Volume: 351.5
• Hydrophobic surface: 488.853
• Hydrophilic surface: 144.292

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1