ANALYTICONDISCOVERY-ZINC03840633

MMsINC code: MMs00027460

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCOCC3)C)C(c2nc1-c1cccnc1)C)C
• InChI: InChI=1/C25H33N3O3S/c1-15(24(30)28-9-11-31-12-10-28)18-6-7-25(3)13-19-21(16(2)20(25)22(18)29)27-23(32-19)17-5-4-8-26-14-17/h4-5,8,14-16,18,20,22,29H,6-7,9-13H2,1-3H3/t15-,16-,18-,20+,22-,25-/m0/s1

Potential Energy
Epot(MMFF94)=141.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.623 g/mol
• logS: -4.25779
• SlogP: 3.75297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725305
• Sterimol/B1: 3.14944
• Sterimol/B2: 3.66763
• Sterimol/B3: 4.61699
• Sterimol/B4: 6.82323
• Sterimol/L: 21.2564

Surface and Volume Properties

• Accessible surface: 701.469
• Positive charged surface: 513.023
• Negative charged surface: 188.446
• Volume: 435.5
• Hydrophobic surface: 566.643
• Hydrophilic surface: 134.826

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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