PUBCHEM-ZINC02183387

MMsINC code: MMs02882763

• Type: Neutral
• Formula: C₂₉H₃₀N₂O₅S₂
• SMILES: s1c2c(ccc(OS(=O)(=O)N)c2)c(C(=O)c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1C
• InChI: InChI=1/C29H30N2O5S2/c1-20-7-3-4-8-24(20)29-27(25-14-13-23(19-26(25)37-29)36-38(30,33)34)28(32)21-9-11-22(12-10-21)35-18-17-31-15-5-2-6-16-31/h3-4,7-14,19H,2,5-6,15-18H2,1H3,(H2,30,33,34)

Potential Energy
Epot(MMFF94)=112.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.7 g/mol
• logS: -8.88903
• SlogP: 5.55472
• Reactive groups: 0

Topological Properties

• Globularity: 0.111932
• Sterimol/B1: 2.15633
• Sterimol/B2: 5.06932
• Sterimol/B3: 7.79065
• Sterimol/B4: 8.79324
• Sterimol/L: 20.2625

Surface and Volume Properties

• Accessible surface: 842.638
• Positive charged surface: 506.106
• Negative charged surface: 333.288
• Volume: 502.375
• Hydrophobic surface: 673.932
• Hydrophilic surface: 168.706

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0