IBS-ZINC02106428

MMsINC code: MMs01786428

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₆S
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)C)c1ccc(cc1)C
• InChI: InChI=1/C21H31N3O6S/c1-13(2)18(21(27)28)22-19(25)16-9-11-24(12-10-16)20(26)15(4)23-31(29,30)17-7-5-14(3)6-8-17/h5-8,13,15-16,18,23H,9-12H2,1-4H3,(H,22,25)(H,27,28)/t15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=65.5578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.56 g/mol
• logS: -3.29859
• SlogP: 1.12582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630758
• Sterimol/B1: 2.20724
• Sterimol/B2: 2.51762
• Sterimol/B3: 5.78118
• Sterimol/B4: 8.87211
• Sterimol/L: 19.5386

Surface and Volume Properties

• Accessible surface: 723.335
• Positive charged surface: 453.316
• Negative charged surface: 270.02
• Volume: 418.25
• Hydrophobic surface: 465.175
• Hydrophilic surface: 258.16

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 0