ANALYTICONDISCOVERY-ZINC03839385

MMsINC code: MMs00026555

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₅S
• SMILES: s1cccc1C(=O)N1C2C(NC(=O)C3N(CC(NC(=O)Cc4ccccc4OC)C3)C2=O)CC1
• InChI: InChI=1/C24H26N4O5S/c1-33-18-6-3-2-5-14(18)11-20(29)25-15-12-17-22(30)26-16-8-9-27(21(16)24(32)28(17)13-15)23(31)19-7-4-10-34-19/h2-7,10,15-17,21H,8-9,11-13H2,1H3,(H,25,29)(H,26,30)/t15-,16-,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=211.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.561 g/mol
• logS: -4.37322
• SlogP: 0.79797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527576
• Sterimol/B1: 2.32767
• Sterimol/B2: 3.96292
• Sterimol/B3: 5.82486
• Sterimol/B4: 9.48136
• Sterimol/L: 19.0208

Surface and Volume Properties

• Accessible surface: 738.614
• Positive charged surface: 494.234
• Negative charged surface: 244.38
• Volume: 431.875
• Hydrophobic surface: 603.437
• Hydrophilic surface: 135.177

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0