PUBCHEM-ZINC03080028

MMsINC code: MMs02990854

• Type: Neutral
• Formula: C₃₄H₃₁N₃O₄S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)N\N=C\c1ccc(OCc2c3c(ccc2)cccc3)cc1)c1ccc(cc1)C
• InChI: InChI=1/C34H31N3O4S/c1-25-14-20-31(21-15-25)42(39,40)37-33(22-26-8-3-2-4-9-26)34(38)36-35-23-27-16-18-30(19-17-27)41-24-29-12-7-11-28-10-5-6-13-32(28)29/h2-21,23,33,37H,22,24H2,1H3,(H,36,38)/b35-23+/t33-/m1/s1

Potential Energy
Epot(MMFF94)=147.999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.705 g/mol
• logS: -9.40202
• SlogP: 6.03349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423116
• Sterimol/B1: 2.29721
• Sterimol/B2: 5.04694
• Sterimol/B3: 5.89996
• Sterimol/B4: 7.80552
• Sterimol/L: 25.5098

Surface and Volume Properties

• Accessible surface: 901.169
• Positive charged surface: 500.536
• Negative charged surface: 389.512
• Volume: 553.75
• Hydrophobic surface: 765.42
• Hydrophilic surface: 135.749

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0