ANALYTICONDISCOVERY-ZINC04200860

MMsINC code: MMs00029600

• Type: Neutral
• Formula: C₂₀H₃₃N₅O₆S
• SMILES: S(CC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(CCC(O)=O)C(=O)N)C
• InChI: InChI=1/C20H33N5O6S/c1-32-11-16(26)25-10-13(23-20(31)22-12-5-3-2-4-6-12)9-15(25)19(30)24-14(18(21)29)7-8-17(27)28/h12-15H,2-11H2,1H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,31)/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=51.7339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.579 g/mol
• logS: -3.0152
• SlogP: -0.2143
• Reactive groups: 1

Topological Properties

• Globularity: 0.0546075
• Sterimol/B1: 2.43587
• Sterimol/B2: 3.97481
• Sterimol/B3: 4.78574
• Sterimol/B4: 11.4842
• Sterimol/L: 21.4115

Surface and Volume Properties

• Accessible surface: 798.361
• Positive charged surface: 554.673
• Negative charged surface: 243.688
• Volume: 435.375
• Hydrophobic surface: 464.437
• Hydrophilic surface: 333.924

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0