SIAL-ZINC05273662

MMsINC code: MMs03927091

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₆S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(=O)NCCCCCC(O)=O)C(O)=O
• InChI: InChI=1/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=101.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.571 g/mol
• logS: -3.68677
• SlogP: 1.36937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0532658
• Sterimol/B1: 2.3832
• Sterimol/B2: 3.3772
• Sterimol/B3: 4.66088
• Sterimol/B4: 9.54031
• Sterimol/L: 22.5171

Surface and Volume Properties

• Accessible surface: 774.533
• Positive charged surface: 515.196
• Negative charged surface: 259.337
• Volume: 431.125
• Hydrophobic surface: 487.416
• Hydrophilic surface: 287.117

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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