ENAMINE-ZINC03478069

MMsINC code: MMs01464498

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC(CC)C)=O
• InChI: InChI=1/C22H26N2O5S/c1-4-14-24(19-11-7-6-8-12-19)30(27,28)20-13-9-10-18(15-20)22(26)29-16-21(25)23-17(3)5-2/h4,6-13,15,17H,1,5,14,16H2,2-3H3,(H,23,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=74.0897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.525 g/mol
• logS: -5.02902
• SlogP: 3.1394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0571888
• Sterimol/B1: 3.00966
• Sterimol/B2: 4.48581
• Sterimol/B3: 6.44664
• Sterimol/B4: 6.5938
• Sterimol/L: 20.653

Surface and Volume Properties

• Accessible surface: 743.476
• Positive charged surface: 438.867
• Negative charged surface: 304.609
• Volume: 410
• Hydrophobic surface: 526.392
• Hydrophilic surface: 217.084

Pharmacophoric Properties

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