ENAMINE-ZINC03459186

MMsINC code: MMs01456040

• Type: Neutral
• Formula: C₂₇H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C27H28N2O5S/c1-2-29(22-13-4-3-5-14-22)35(32,33)23-15-8-12-21(18-23)27(31)34-19-26(30)28-25-17-9-11-20-10-6-7-16-24(20)25/h3-8,10,12-16,18,25H,2,9,11,17,19H2,1H3,(H,28,30)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=108.996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.596 g/mol
• logS: -6.67257
• SlogP: 4.34787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543724
• Sterimol/B1: 2.52992
• Sterimol/B2: 4.93639
• Sterimol/B3: 5.831
• Sterimol/B4: 7.36098
• Sterimol/L: 22.0746

Surface and Volume Properties

• Accessible surface: 780.15
• Positive charged surface: 455.067
• Negative charged surface: 325.083
• Volume: 457.75
• Hydrophobic surface: 631.847
• Hydrophilic surface: 148.303

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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