ANALYTICONDISCOVERY-ZINC04147953

MMsINC code: MMs00029217

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1cccnc1)C(OC)=O)C
• InChI: InChI=1/C22H32N4O6S/c1-32-22(29)18(13-16-7-6-10-23-14-16)24-20(27)19-15-25(33(2,30)31)11-12-26(19)21(28)17-8-4-3-5-9-17/h6-7,10,14,17-19H,3-5,8-9,11-13,15H2,1-2H3,(H,24,27)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=143.024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.586 g/mol
• logS: -2.69649
• SlogP: 0.33457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0949038
• Sterimol/B1: 2.45689
• Sterimol/B2: 3.52497
• Sterimol/B3: 3.9284
• Sterimol/B4: 13.2028
• Sterimol/L: 16.8837

Surface and Volume Properties

• Accessible surface: 725.628
• Positive charged surface: 520.769
• Negative charged surface: 204.859
• Volume: 438
• Hydrophobic surface: 599.372
• Hydrophilic surface: 126.256

Pharmacophoric Properties

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