ANALYTICONDISCOVERY-ZINC04221930

MMsINC code: MMs00030324

• Type: Neutral
• Formula: C₂₈H₃₀FN₅O₆S
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2ccncc2)CC1C(=O)NC(Cc1ccc(F)cc1)C(=O)N)c1ccc(OC)cc1
• InChI: InChI=1/C28H30FN5O6S/c1-40-22-6-8-23(9-7-22)41(38,39)34-15-12-21(32-27(36)19-10-13-31-14-11-19)17-25(34)28(37)33-24(26(30)35)16-18-2-4-20(29)5-3-18/h2-11,13-14,21,24-25H,12,15-17H2,1H3,(H2,30,35)(H,32,36)(H,33,37)/t21-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=142.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.641 g/mol
• logS: -5.15901
• SlogP: 1.39377
• Reactive groups: 0

Topological Properties

• Globularity: 0.231007
• Sterimol/B1: 2.39733
• Sterimol/B2: 5.09648
• Sterimol/B3: 7.01274
• Sterimol/B4: 11.0799
• Sterimol/L: 18.0974

Surface and Volume Properties

• Accessible surface: 823.801
• Positive charged surface: 530.575
• Negative charged surface: 293.226
• Volume: 510
• Hydrophobic surface: 641.157
• Hydrophilic surface: 182.644

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0