PUBCHEM-ZINC04647314

MMsINC code: MMs03145367

• Type: Neutral
• Formula: C₂₇H₂₇N₅O₅S
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(N2C(=O)C3C(CCCC3)C2=O)Cc2ccccc2)cc1
• InChI: InChI=1/C27H27N5O5S/c33-24(30-19-11-13-20(14-12-19)38(36,37)31-27-28-15-6-16-29-27)23(17-18-7-2-1-3-8-18)32-25(34)21-9-4-5-10-22(21)26(32)35/h1-3,6-8,11-16,21-23H,4-5,9-10,17H2,(H,30,33)(H,28,29,31)/t21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=49.6383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.609 g/mol
• logS: -6.28129
• SlogP: 3.00237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416598
• Sterimol/B1: 2.97867
• Sterimol/B2: 3.79067
• Sterimol/B3: 4.65485
• Sterimol/B4: 9.19194
• Sterimol/L: 20.4455

Surface and Volume Properties

• Accessible surface: 766.886
• Positive charged surface: 458.198
• Negative charged surface: 308.688
• Volume: 475.75
• Hydrophobic surface: 575.953
• Hydrophilic surface: 190.933

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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