ANALYTICONDISCOVERY-ZINC04222351

MMsINC code: MMs00030784

• Type: Neutral
• Formula: C₂₈H₃₉N₃O₄S
• SMILES: s1c2c(nc1NC(=O)C(C)(C)C)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H39N3O4S/c1-26(2,3)24(35)31-25-30-23-18(13-22(34)29-15-17-9-7-6-8-10-17)27(4)12-11-21(33)28(5,16-32)20(27)14-19(23)36-25/h6-10,18,20-21,32-33H,11-16H2,1-5H3,(H,29,34)(H,30,31,35)/t18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=201.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.703 g/mol
• logS: -4.98598
• SlogP: 4.51607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751315
• Sterimol/B1: 2.63943
• Sterimol/B2: 5.00189
• Sterimol/B3: 8.09328
• Sterimol/B4: 8.54219
• Sterimol/L: 16.3507

Surface and Volume Properties

• Accessible surface: 798.186
• Positive charged surface: 535.578
• Negative charged surface: 262.608
• Volume: 490.25
• Hydrophobic surface: 564.553
• Hydrophilic surface: 233.633

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0