PUBCHEM-ZINC04647381

MMsINC code: MMs03145388

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₅S
• SMILES: S(=O)(=O)(Nc1cc(ccc1N1CC(CC(C1)C)C)C(=O)Nc1ccc(cc1)CC)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C28H32N4O5S/c1-4-21-5-8-23(9-6-21)29-28(33)22-7-14-27(31-17-19(2)15-20(3)18-31)26(16-22)30-38(36,37)25-12-10-24(11-13-25)32(34)35/h5-14,16,19-20,30H,4,15,17-18H2,1-3H3,(H,29,33)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=173.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.653 g/mol
• logS: -7.88118
• SlogP: 5.69257
• Reactive groups: 0

Topological Properties

• Globularity: 0.098646
• Sterimol/B1: 4.60795
• Sterimol/B2: 5.50239
• Sterimol/B3: 5.98718
• Sterimol/B4: 7.4229
• Sterimol/L: 20.2618

Surface and Volume Properties

• Accessible surface: 817.367
• Positive charged surface: 455.642
• Negative charged surface: 361.725
• Volume: 494.125
• Hydrophobic surface: 569.131
• Hydrophilic surface: 248.236

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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