PUBCHEM-ZINC04653182

MMsINC code: MMs03147116

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=122.779 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: 0.136609
• Sterimol/B1: 2.28612
• Sterimol/B2: 4.87626
• Sterimol/B3: 5.87697
• Sterimol/B4: 10.0858
• Sterimol/L: 19.3896

Surface and Volume Properties

• Accessible surface: 796.199
• Positive charged surface: 485.001
• Negative charged surface: 306.576
• Volume: 476.375
• Hydrophobic surface: 592.533
• Hydrophilic surface: 203.666

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