ANALYTICONDISCOVERY-ZINC05396731

MMsINC code: MMs00035879

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₃S
• SMILES: s1c2c(nc1Nc1cccnc1)C(CC(=O)NC1CC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C24H32N4O3S/c1-23-8-7-19(30)24(2,13-29)18(23)11-17-21(16(23)10-20(31)26-14-5-6-14)28-22(32-17)27-15-4-3-9-25-12-15/h3-4,9,12,14,16,18-19,29-30H,5-8,10-11,13H2,1-2H3,(H,26,31)(H,27,28)/t16-,18+,19-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=216.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.611 g/mol
• logS: -3.31788
• SlogP: 3.36587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775245
• Sterimol/B1: 2.34882
• Sterimol/B2: 5.00497
• Sterimol/B3: 7.33574
• Sterimol/B4: 7.94548
• Sterimol/L: 16.5303

Surface and Volume Properties

• Accessible surface: 704.984
• Positive charged surface: 502.633
• Negative charged surface: 202.351
• Volume: 426.625
• Hydrophobic surface: 473.522
• Hydrophilic surface: 231.462

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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