ANALYTICONDISCOVERY-ZINC04222343

MMsINC code: MMs00030775

• Type: Neutral
• Formula: C₃₀H₄₃N₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H43N3O5S/c1-28(2,3)19-9-7-18(8-10-19)26(37)33-27-32-25-20(15-24(36)31-13-14-38-6)29(4)12-11-23(35)30(5,17-34)22(29)16-21(25)39-27/h7-10,20,22-23,34-35H,11-17H2,1-6H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=237.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.756 g/mol
• logS: -6.53553
• SlogP: 4.26107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352506
• Sterimol/B1: 2.46462
• Sterimol/B2: 4.91704
• Sterimol/B3: 5.5038
• Sterimol/B4: 10.1343
• Sterimol/L: 21.6865

Surface and Volume Properties

• Accessible surface: 867.416
• Positive charged surface: 628.749
• Negative charged surface: 238.667
• Volume: 533.375
• Hydrophobic surface: 618.659
• Hydrophilic surface: 248.757

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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