ENAMINE-ZINC03273836

MMsINC code: MMs01344224

• Type: Neutral
• Formula: C₃₀H₂₇N₅O₅S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C\2/c3c(cccc3)C(=O)N(C/2=O)c2ccc(OCC)cc2)cc1
• InChI: InChI=1/C30H27N5O5S/c1-4-40-23-13-11-22(12-14-23)35-28(36)26-8-6-5-7-25(26)27(29(35)37)18-31-21-9-15-24(16-10-21)41(38,39)34-30-32-19(2)17-20(3)33-30/h5-18,31H,4H2,1-3H3,(H,32,33,34)/b27-18-

Potential Energy
Epot(MMFF94)=111.507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.642 g/mol
• logS: -7.80236
• SlogP: 4.93294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419113
• Sterimol/B1: 3.09468
• Sterimol/B2: 4.49209
• Sterimol/B3: 5.0641
• Sterimol/B4: 11.277
• Sterimol/L: 23.783

Surface and Volume Properties

• Accessible surface: 880.483
• Positive charged surface: 490.813
• Negative charged surface: 389.67
• Volume: 517.125
• Hydrophobic surface: 686.824
• Hydrophilic surface: 193.659

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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