ANALYTICONDISCOVERY-ZINC04221588

MMsINC code: MMs00029972

• Type: Neutral
• Formula: C₃₆H₄₄N₆O₈S
• SMILES: S=C(NC1CC(O)(CC(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)NCC(C)C
• InChI: InChI=1/C36H44N6O8S/c1-22(2)21-38-33(51)42-28-19-36(47,32(44)41-27(31(37)43)18-23-14-16-26(48-3)17-15-23)20-29(49-34(45)39-24-10-6-4-7-11-24)30(28)50-35(46)40-25-12-8-5-9-13-25/h4-17,22,27-30,47H,18-21H2,1-3H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)(H2,38,42,51)/t27-,28-,29+,30+,36-/m0/s1

Potential Energy
Epot(MMFF94)=154.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 720.848 g/mol
• logS: -8.37894
• SlogP: 3.45597
• Reactive groups: 1

Topological Properties

• Globularity: 0.0985381
• Sterimol/B1: 5.40546
• Sterimol/B2: 5.63531
• Sterimol/B3: 5.79164
• Sterimol/B4: 13.2954
• Sterimol/L: 21.1698

Surface and Volume Properties

• Accessible surface: 1097.15
• Positive charged surface: 686.694
• Negative charged surface: 410.459
• Volume: 670.5
• Hydrophobic surface: 764.704
• Hydrophilic surface: 332.446

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0