PUBCHEM-ZINC03932453

MMsINC code: MMs03084789

• Type: Neutral
• Formula: C₃₀H₃₆N₂O₅S
• SMILES: S(=O)(Cc1nc(\C=C\C(O)=O)c(OCCCCCCCCc2ccc(OC)cc2)cc1)c1cc(N)ccc1
• InChI: InChI=1/C30H36N2O5S/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/b19-17+/t38-/m0/s1

Potential Energy
Epot(MMFF94)=106.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.693 g/mol
• logS: -7.39475
• SlogP: 6.30647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0116314
• Sterimol/B1: 2.71301
• Sterimol/B2: 3.56738
• Sterimol/B3: 4.66349
• Sterimol/B4: 11.072
• Sterimol/L: 30.1848

Surface and Volume Properties

• Accessible surface: 981.225
• Positive charged surface: 676.212
• Negative charged surface: 305.013
• Volume: 528.375
• Hydrophobic surface: 753.498
• Hydrophilic surface: 227.727

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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