ENAMINE-ZINC03398903

MMsINC code: MMs01418780

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₃S₃
• SMILES: s1c2c(nc1SCCCC(=O)Nc1ccc(S(=O)(=O)\N=C/3\NCCCCC\3)cc1)cccc2
• InChI: InChI=1/C23H26N4O3S3/c28-22(10-6-16-31-23-26-19-7-3-4-8-20(19)32-23)25-17-11-13-18(14-12-17)33(29,30)27-21-9-2-1-5-15-24-21/h3-4,7-8,11-14H,1-2,5-6,9-10,15-16H2,(H,24,27)(H,25,28)

Potential Energy
Epot(MMFF94)=98.4447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.684 g/mol
• logS: -6.92927
• SlogP: 5.0581
• Reactive groups: 0

Topological Properties

• Globularity: 0.0139497
• Sterimol/B1: 3.56036
• Sterimol/B2: 3.66076
• Sterimol/B3: 4.06629
• Sterimol/B4: 4.34187
• Sterimol/L: 27.7929

Surface and Volume Properties

• Accessible surface: 809.69
• Positive charged surface: 480.299
• Negative charged surface: 329.391
• Volume: 446.75
• Hydrophobic surface: 597.229
• Hydrophilic surface: 212.461

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0