IFLAB-ZINC04569608

MMsINC code: MMs02059878

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₅S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1cc(OC)c(OC)cc1
• InChI: InChI=1/C18H22N2O5S2/c1-24-15-8-7-13(11-16(15)25-2)18(21)19-12-14-5-3-9-20(14)27(22,23)17-6-4-10-26-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3,(H,19,21)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=89.6708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.515 g/mol
• logS: -3.85706
• SlogP: 2.3484
• Reactive groups: 0

Topological Properties

• Globularity: 0.100769
• Sterimol/B1: 1.969
• Sterimol/B2: 4.70845
• Sterimol/B3: 5.36639
• Sterimol/B4: 7.52353
• Sterimol/L: 18.5039

Surface and Volume Properties

• Accessible surface: 667.412
• Positive charged surface: 421.283
• Negative charged surface: 246.129
• Volume: 359.625
• Hydrophobic surface: 558.511
• Hydrophilic surface: 108.901

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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