ANALYTICONDISCOVERY-ZINC03840524

MMsINC code: MMs00027339

• Type: Neutral
• Formula: C₂₅H₃₅N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1Nc1ccccc1)C)C
• InChI: InChI=1/C25H35N3O3S/c1-15(23(30)26-12-13-31-4)18-10-11-25(3)14-19-21(16(2)20(25)22(18)29)28-24(32-19)27-17-8-6-5-7-9-17/h5-9,15-16,18,20,22,29H,10-14H2,1-4H3,(H,26,30)(H,27,28)/t15-,16-,18+,20+,22-,25-/m0/s1

Potential Energy
Epot(MMFF94)=144.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.639 g/mol
• logS: -5.00948
• SlogP: 4.33837
• Reactive groups: 0

Topological Properties

• Globularity: 0.104643
• Sterimol/B1: 1.969
• Sterimol/B2: 2.97903
• Sterimol/B3: 6.8663
• Sterimol/B4: 8.81945
• Sterimol/L: 19.8253

Surface and Volume Properties

• Accessible surface: 743.484
• Positive charged surface: 536.025
• Negative charged surface: 207.458
• Volume: 444.125
• Hydrophobic surface: 597.879
• Hydrophilic surface: 145.605

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1