AURORAFEINCHEMIE-ZINC02132283

MMsINC code: MMs00451203

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅S
• SMILES: S(=O)(=O)(NC(C(C)C)C(=O)NCC1CCC(CC1)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C20H30N2O5S/c1-13(2)18(22-28(26,27)17-10-4-14(3)5-11-17)19(23)21-12-15-6-8-16(9-7-15)20(24)25/h4-5,10-11,13,15-16,18,22H,6-9,12H2,1-3H3,(H,21,23)(H,24,25)/t15-,16+,18-/m0/s1

Potential Energy
Epot(MMFF94)=42.8177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.535 g/mol
• logS: -3.38467
• SlogP: 2.30512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970099
• Sterimol/B1: 1.969
• Sterimol/B2: 3.44623
• Sterimol/B3: 3.79179
• Sterimol/B4: 10.8938
• Sterimol/L: 15.4153

Surface and Volume Properties

• Accessible surface: 664.805
• Positive charged surface: 424.706
• Negative charged surface: 240.099
• Volume: 387.625
• Hydrophobic surface: 465.184
• Hydrophilic surface: 199.621

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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