ANALYTICONDISCOVERY-ZINC04222140

MMsINC code: MMs00030590

• Type: Neutral
• Formula: C₃₁H₃₉N₃O₃S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NC(C)c1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H39N3O3S/c1-20(22-12-8-5-9-13-22)33-27(37)16-23-28-24(38-29(34-28)32-18-21-10-6-4-7-11-21)17-25-30(23,2)15-14-26(36)31(25,3)19-35/h4-13,20,23,25-26,35-36H,14-19H2,1-3H3,(H,32,34)(H,33,37)/t20-,23+,25-,26+,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=201.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.737 g/mol
• logS: -6.06279
• SlogP: 5.80007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752695
• Sterimol/B1: 3.72459
• Sterimol/B2: 3.73543
• Sterimol/B3: 7.431
• Sterimol/B4: 8.55462
• Sterimol/L: 18.2565

Surface and Volume Properties

• Accessible surface: 827.526
• Positive charged surface: 529.655
• Negative charged surface: 297.871
• Volume: 518.875
• Hydrophobic surface: 653.014
• Hydrophilic surface: 174.512

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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