ANALYTICONDISCOVERY-ZINC04147967

MMsINC code: MMs00029230

• Type: Neutral
• Formula: C₂₂H₃₃N₅O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(Cc1cccnc1)C(OC)=O)C
• InChI: InChI=1/C22H33N5O6S/c1-33-21(29)18(13-16-7-6-10-23-14-16)25-20(28)19-15-26(34(2,31)32)11-12-27(19)22(30)24-17-8-4-3-5-9-17/h6-7,10,14,17-19H,3-5,8-9,11-13,15H2,1-2H3,(H,24,30)(H,25,28)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=123.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.601 g/mol
• logS: -2.15433
• SlogP: 0.26997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0923214
• Sterimol/B1: 2.53832
• Sterimol/B2: 2.72574
• Sterimol/B3: 4.95809
• Sterimol/B4: 12.9661
• Sterimol/L: 17.6454

Surface and Volume Properties

• Accessible surface: 753.659
• Positive charged surface: 550.701
• Negative charged surface: 202.958
• Volume: 449.875
• Hydrophobic surface: 620.107
• Hydrophilic surface: 133.552

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