ANALYTICONDISCOVERY-ZINC03840545

MMsINC code: MMs00027366

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCOCC3)C)C(c2nc1NCc1ccccc1)C)C
• InChI: InChI=1/C27H37N3O3S/c1-17(25(32)30-11-13-33-14-12-30)20-9-10-27(3)15-21-23(18(2)22(27)24(20)31)29-26(34-21)28-16-19-7-5-4-6-8-19/h4-8,17-18,20,22,24,31H,9-16H2,1-3H3,(H,28,29)/t17-,18-,20-,22+,24-,27-/m0/s1

Potential Energy
Epot(MMFF94)=128.924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.677 g/mol
• logS: -4.99637
• SlogP: 4.56947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517827
• Sterimol/B1: 2.87703
• Sterimol/B2: 3.81633
• Sterimol/B3: 5.32065
• Sterimol/B4: 6.64112
• Sterimol/L: 23.3506

Surface and Volume Properties

• Accessible surface: 765.235
• Positive charged surface: 542.297
• Negative charged surface: 222.938
• Volume: 471.25
• Hydrophobic surface: 619.305
• Hydrophilic surface: 145.93

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0