ENAMINE-ZINC03467837

MMsINC code: MMs01460270

• Type: Neutral
• Formula: C₂₇H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C27H28N2O5S/c1-2-29(22-11-4-3-5-12-22)35(32,33)23-17-15-21(16-18-23)27(31)34-19-26(30)28-25-14-8-10-20-9-6-7-13-24(20)25/h3-7,9,11-13,15-18,25H,2,8,10,14,19H2,1H3,(H,28,30)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=111.844 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: 0.0532966
• Sterimol/B1: 2.46334
• Sterimol/B2: 3.98466
• Sterimol/B3: 5.47798
• Sterimol/B4: 6.46278
• Sterimol/L: 22.5494

Surface and Volume Properties

• Accessible surface: 778.965
• Positive charged surface: 459.047
• Negative charged surface: 319.918
• Volume: 459.875
• Hydrophobic surface: 627.436
• Hydrophilic surface: 151.529

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