ENAMINE-ZINC03426735

MMsINC code: MMs01434982

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₅S
• SMILES: S(=O)(=O)(NC(COC)C)c1ccc(NC(=O)C(NC(=O)N)Cc2ccccc2)cc1
• InChI: InChI=1/C20H26N4O5S/c1-14(13-29-2)24-30(27,28)17-10-8-16(9-11-17)22-19(25)18(23-20(21)26)12-15-6-4-3-5-7-15/h3-11,14,18,24H,12-13H2,1-2H3,(H,22,25)(H3,21,23,26)/t14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=62.9216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.517 g/mol
• logS: -3.84395
• SlogP: 1.21787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436081
• Sterimol/B1: 3.66458
• Sterimol/B2: 4.22672
• Sterimol/B3: 5.17108
• Sterimol/B4: 6.63666
• Sterimol/L: 21.1816

Surface and Volume Properties

• Accessible surface: 712.546
• Positive charged surface: 464.839
• Negative charged surface: 247.707
• Volume: 395.5
• Hydrophobic surface: 484.668
• Hydrophilic surface: 227.878

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