ANALYTICONDISCOVERY-ZINC04277981

MMsINC code: MMs00035496

• Type: Neutral
• Formula: C₂₄H₂₆FN₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cc(F)ccc1)C
• InChI: InChI=1/C24H26FN5O5S/c1-36(34,35)30-10-9-29(24(33)15-5-4-6-17(25)11-15)14-21(30)23(32)28-20(22(26)31)12-16-13-27-19-8-3-2-7-18(16)19/h2-8,11,13,20-21,27H,9-10,12,14H2,1H3,(H2,26,31)(H,28,32)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=138.903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.566 g/mol
• logS: -4.32328
• SlogP: 0.60577
• Reactive groups: 0

Topological Properties

• Globularity: 0.221998
• Sterimol/B1: 2.50254
• Sterimol/B2: 4.41204
• Sterimol/B3: 5.30018
• Sterimol/B4: 10.942
• Sterimol/L: 15.2065

Surface and Volume Properties

• Accessible surface: 702.75
• Positive charged surface: 405.76
• Negative charged surface: 293.895
• Volume: 448.625
• Hydrophobic surface: 503.253
• Hydrophilic surface: 199.497

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0