PUBCHEM-ZINC03791866

MMsINC code: MMs03076293

• Type: Neutral
• Formula: C₂₅H₃₄N₂O₆S
• SMILES: S(CC1CCCCCCC(NC1=O)C(=O)N1CC(O)CC1C(OCc1ccccc1)=O)C(=O)C
• InChI: InChI=1/C25H34N2O6S/c1-17(28)34-16-19-11-7-2-3-8-12-21(26-23(19)30)24(31)27-14-20(29)13-22(27)25(32)33-15-18-9-5-4-6-10-18/h4-6,9-10,19-22,29H,2-3,7-8,11-16H2,1H3,(H,26,30)/t19-,20+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=197.983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.621 g/mol
• logS: -5.59667
• SlogP: 2.6929
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983319
• Sterimol/B1: 2.16424
• Sterimol/B2: 3.43209
• Sterimol/B3: 5.75453
• Sterimol/B4: 9.79954
• Sterimol/L: 19.4797

Surface and Volume Properties

• Accessible surface: 743.133
• Positive charged surface: 495.331
• Negative charged surface: 247.802
• Volume: 456.375
• Hydrophobic surface: 621.405
• Hydrophilic surface: 121.728

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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