ANALYTICONDISCOVERY-ZINC04277875

MMsINC code: MMs00035415

• Type: Neutral
• Formula: C₂₆H₃₃N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1cccnc1)c1ccccc1
• InChI: InChI=1/C26H33N5O5S/c27-24(32)22(16-19-8-3-1-4-9-19)29-25(33)23-18-30(26(34)20-10-7-13-28-17-20)14-15-31(23)37(35,36)21-11-5-2-6-12-21/h2,5-7,10-13,17,19,22-23H,1,3-4,8-9,14-16,18H2,(H2,27,32)(H,29,33)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=165.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.646 g/mol
• logS: -5.47779
• SlogP: 1.5374
• Reactive groups: 0

Topological Properties

• Globularity: 0.245951
• Sterimol/B1: 2.64451
• Sterimol/B2: 3.11588
• Sterimol/B3: 7.01934
• Sterimol/B4: 11.7802
• Sterimol/L: 15.4869

Surface and Volume Properties

• Accessible surface: 757.423
• Positive charged surface: 526.843
• Negative charged surface: 230.58
• Volume: 478.375
• Hydrophobic surface: 580.186
• Hydrophilic surface: 177.237

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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