PUBCHEM-ZINC03934226

MMsINC code: MMs03084814

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₆S
• SMILES: S(=O)(=O)(N1CC(=O)C(NC(=O)C(NC(=O)c2oc3c(c2)cccc3)CC(C)C)CCC1)c1ncccc1
• InChI: InChI=1/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=122.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.614 g/mol
• logS: -6.506
• SlogP: 2.5109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0709239
• Sterimol/B1: 2.38673
• Sterimol/B2: 4.63212
• Sterimol/B3: 4.70696
• Sterimol/B4: 11.0655
• Sterimol/L: 22.484

Surface and Volume Properties

• Accessible surface: 815.121
• Positive charged surface: 503.102
• Negative charged surface: 307.396
• Volume: 477
• Hydrophobic surface: 621.589
• Hydrophilic surface: 193.532

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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