ANALYTICONDISCOVERY-ZINC04277974

MMsINC code: MMs00035488

• Type: Neutral
• Formula: C₂₈H₂₆FN₅O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cc(F)ccc1
• InChI: InChI=1/C28H26FN5O4S/c29-19-6-3-5-17(13-19)27(37)33-10-11-34(28(38)24-9-4-12-39-24)23(16-33)26(36)32-22(25(30)35)14-18-15-31-21-8-2-1-7-20(18)21/h1-9,12-13,15,22-23,31H,10-11,14,16H2,(H2,30,35)(H,32,36)/t22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=178.121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.611 g/mol
• logS: -6.08039
• SlogP: 2.54807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0878683
• Sterimol/B1: 3.12984
• Sterimol/B2: 5.09049
• Sterimol/B3: 6.2808
• Sterimol/B4: 7.76636
• Sterimol/L: 18.8916

Surface and Volume Properties

• Accessible surface: 777.344
• Positive charged surface: 428.126
• Negative charged surface: 346.193
• Volume: 487
• Hydrophobic surface: 587.977
• Hydrophilic surface: 189.367

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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