CHEMDIV-ZINC03020857

MMsINC code: MMs00902826

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₃S
• SMILES: S(CC(=O)Nc1ccccc1OC)c1ncccc1C(=O)NCCCCC
• InChI: InChI=1/C20H25N3O3S/c1-3-4-7-12-21-19(25)15-9-8-13-22-20(15)27-14-18(24)23-16-10-5-6-11-17(16)26-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,21,25)(H,23,24)

Potential Energy
Epot(MMFF94)=97.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.504 g/mol
• logS: -5.21176
• SlogP: 3.741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164787
• Sterimol/B1: 3.09703
• Sterimol/B2: 3.29179
• Sterimol/B3: 3.41638
• Sterimol/B4: 9.40001
• Sterimol/L: 22.2199

Surface and Volume Properties

• Accessible surface: 716.19
• Positive charged surface: 522.469
• Negative charged surface: 193.721
• Volume: 375.875
• Hydrophobic surface: 579.259
• Hydrophilic surface: 136.931

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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