ANALYTICONDISCOVERY-ZINC04260564

MMsINC code: MMs00034627

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₃S₂
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)NCc1sccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H31N3O3S2/c1-25-8-7-21(31)26(2,15-30)20(25)12-19-23(29-24(34-19)16-5-3-9-27-13-16)18(25)11-22(32)28-14-17-6-4-10-33-17/h3-6,9-10,13,18,20-21,30-31H,7-8,11-12,14-15H2,1-2H3,(H,28,32)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=200.518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.684 g/mol
• logS: -4.80367
• SlogP: 4.65497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665713
• Sterimol/B1: 2.5041
• Sterimol/B2: 4.78756
• Sterimol/B3: 6.11709
• Sterimol/B4: 8.87398
• Sterimol/L: 17.0877

Surface and Volume Properties

• Accessible surface: 729.821
• Positive charged surface: 457.776
• Negative charged surface: 272.045
• Volume: 458.375
• Hydrophobic surface: 559.51
• Hydrophilic surface: 170.311

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 0