IBS-ZINC02234936

MMsINC code: MMs01811406

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₆S
• SMILES: S(=O)(=O)(NC(C(C)C)C(=O)N1CCC(CC1)C(=O)NCC(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C20H29N3O6S/c1-13(2)18(22-30(28,29)16-6-4-14(3)5-7-16)20(27)23-10-8-15(9-11-23)19(26)21-12-17(24)25/h4-7,13,15,18,22H,8-12H2,1-3H3,(H,21,26)(H,24,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=51.5129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.533 g/mol
• logS: -2.97138
• SlogP: 0.73732
• Reactive groups: 0

Topological Properties

• Globularity: 0.179163
• Sterimol/B1: 2.35526
• Sterimol/B2: 4.34251
• Sterimol/B3: 4.58721
• Sterimol/B4: 10.6862
• Sterimol/L: 16.4768

Surface and Volume Properties

• Accessible surface: 674.768
• Positive charged surface: 419.902
• Negative charged surface: 254.866
• Volume: 400.125
• Hydrophobic surface: 417.263
• Hydrophilic surface: 257.505

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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