ANALYTICONDISCOVERY-ZINC03840522

MMsINC code: MMs00027337

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₂S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NC3CC3)C)C(c2nc1Nc1ccccc1)C)C
• InChI: InChI=1/C25H33N3O2S/c1-14(23(30)26-17-9-10-17)18-11-12-25(3)13-19-21(15(2)20(25)22(18)29)28-24(31-19)27-16-7-5-4-6-8-16/h4-8,14-15,17-18,20,22,29H,9-13H2,1-3H3,(H,26,30)(H,27,28)/t14-,15-,18+,20+,22-,25-/m0/s1

Potential Energy
Epot(MMFF94)=144.026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.624 g/mol
• logS: -5.41922
• SlogP: 4.85437
• Reactive groups: 0

Topological Properties

• Globularity: 0.108897
• Sterimol/B1: 2.1235
• Sterimol/B2: 2.36522
• Sterimol/B3: 6.77958
• Sterimol/B4: 7.64722
• Sterimol/L: 20.544

Surface and Volume Properties

• Accessible surface: 709.672
• Positive charged surface: 465.558
• Negative charged surface: 244.114
• Volume: 428.375
• Hydrophobic surface: 523.991
• Hydrophilic surface: 185.681

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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