ANALYTICONDISCOVERY-ZINC04200816

MMsINC code: MMs00029564

• Type: Neutral
• Formula: C₂₂H₃₆N₄O₈S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(OC(=O)NCC=C)C(O)C(NC(=O)CC(C)(C)C)C=1)C(=O)N)C
• InChI: InChI=1/C22H36N4O8S/c1-6-8-24-21(31)34-16-11-13(10-15(18(16)28)25-17(27)12-22(2,3)4)20(30)26-14(19(23)29)7-9-35(5,32)33/h6,10,14-16,18,28H,1,7-9,11-12H2,2-5H3,(H2,23,29)(H,24,31)(H,25,27)(H,26,30)/t14-,15+,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=62.6846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.616 g/mol
• logS: -3.37122
• SlogP: -0.716
• Reactive groups: 0

Topological Properties

• Globularity: 0.125436
• Sterimol/B1: 3.18431
• Sterimol/B2: 4.81102
• Sterimol/B3: 4.91175
• Sterimol/B4: 13.3148
• Sterimol/L: 19.1896

Surface and Volume Properties

• Accessible surface: 862.204
• Positive charged surface: 538.299
• Negative charged surface: 323.905
• Volume: 474.25
• Hydrophobic surface: 433.73
• Hydrophilic surface: 428.474

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0