PUBCHEM-ZINC04796023

MMsINC code: MMs03172463

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₃S
• SMILES: S1CC(N(C(=O)c2cc(OC)ccc2)C1C(C)C)C(=O)NCCCCCCN
• InChI: InChI=1/C21H33N3O3S/c1-15(2)21-24(20(26)16-9-8-10-17(13-16)27-3)18(14-28-21)19(25)23-12-7-5-4-6-11-22/h8-10,13,15,18,21H,4-7,11-12,14,22H2,1-3H3,(H,23,25)/t18-,21+/m0/s1

Potential Energy
Epot(MMFF94)=106.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.579 g/mol
• logS: -3.89861
• SlogP: 2.8702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428767
• Sterimol/B1: 2.3365
• Sterimol/B2: 3.91857
• Sterimol/B3: 5.79664
• Sterimol/B4: 8.65913
• Sterimol/L: 20.4864

Surface and Volume Properties

• Accessible surface: 709.48
• Positive charged surface: 535.929
• Negative charged surface: 173.551
• Volume: 406.25
• Hydrophobic surface: 519.427
• Hydrophilic surface: 190.053

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1