ANALYTICONDISCOVERY-ZINC05414608

MMsINC code: MMs00036982

• Type: Neutral
• Formula: C₁₈H₂₃FN₄O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1cc(F)ccc1)C
• InChI: InChI=1/C18H23FN4O5S/c1-29(27,28)23-9-8-22(18(26)12-4-2-5-13(19)10-12)11-15(23)17(25)21-14-6-3-7-20-16(14)24/h2,4-5,10,14-15H,3,6-9,11H2,1H3,(H,20,24)(H,21,25)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=127.879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.469 g/mol
• logS: -2.6504
• SlogP: -0.6935
• Reactive groups: 0

Topological Properties

• Globularity: 0.12542
• Sterimol/B1: 2.27038
• Sterimol/B2: 2.58009
• Sterimol/B3: 4.89464
• Sterimol/B4: 10.9058
• Sterimol/L: 14.5174

Surface and Volume Properties

• Accessible surface: 623.426
• Positive charged surface: 399.779
• Negative charged surface: 223.647
• Volume: 361.125
• Hydrophobic surface: 467.418
• Hydrophilic surface: 156.008

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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