NCID-ZINC01593789

MMsINC code: MMs02248193

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₅S
• SMILES: S(=O)(=O)(NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O)Cc1ccccc1
• InChI: InChI=1/C19H30N2O5S/c1-13(2)10-16(18(22)20-17(19(23)24)11-14(3)4)21-27(25,26)12-15-8-6-5-7-9-15/h5-9,13-14,16-17,21H,10-12H2,1-4H3,(H,20,22)(H,23,24)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=66.1789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.524 g/mol
• logS: -4.45415
• SlogP: 2.4026
• Reactive groups: 0

Topological Properties

• Globularity: 0.166758
• Sterimol/B1: 2.33737
• Sterimol/B2: 4.03921
• Sterimol/B3: 6.38341
• Sterimol/B4: 8.0762
• Sterimol/L: 16.7839

Surface and Volume Properties

• Accessible surface: 666.517
• Positive charged surface: 404.331
• Negative charged surface: 262.186
• Volume: 383.25
• Hydrophobic surface: 430.55
• Hydrophilic surface: 235.967

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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