IFLAB-ZINC04249153

MMsINC code: MMs02029785

• Type: Neutral
• Formula: C₂₀H₁₇FN₄O₂S
• SMILES: S=C(Nc1ccccc1)N1C(c2[nH]cnc2CC1C(O)=O)c1ccc(F)cc1
• InChI: InChI=1/C20H17FN4O2S/c21-13-8-6-12(7-9-13)18-17-15(22-11-23-17)10-16(19(26)27)25(18)20(28)24-14-4-2-1-3-5-14/h1-9,11,16,18H,10H2,(H,22,23)(H,24,28)(H,26,27)/t16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=271.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.446 g/mol
• logS: -5.69633
• SlogP: 3.44197
• Reactive groups: 0

Topological Properties

• Globularity: 0.250889
• Sterimol/B1: 2.64344
• Sterimol/B2: 4.1529
• Sterimol/B3: 5.90532
• Sterimol/B4: 7.12595
• Sterimol/L: 12.6686

Surface and Volume Properties

• Accessible surface: 542.286
• Positive charged surface: 325.621
• Negative charged surface: 216.665
• Volume: 336.625
• Hydrophobic surface: 389.274
• Hydrophilic surface: 153.012

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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