IFLAB-ZINC01793020

MMsINC code: MMs01986627

• Type: Neutral
• Formula: C₂₀H₁₆N₂O₄S₂
• SMILES: s1c2c(CCCC2)c(C#N)c1N1C(=O)C(Sc2ccccc2C(O)=O)CC1=O
• InChI: InChI=1/C20H16N2O4S2/c21-10-13-11-5-1-3-7-14(11)28-19(13)22-17(23)9-16(18(22)24)27-15-8-4-2-6-12(15)20(25)26/h2,4,6,8,16H,1,3,5,7,9H2,(H,25,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=111.794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.49 g/mol
• logS: -6.08894
• SlogP: 3.62092
• Reactive groups: 0

Topological Properties

• Globularity: 0.132526
• Sterimol/B1: 2.4005
• Sterimol/B2: 3.09619
• Sterimol/B3: 6.19866
• Sterimol/B4: 7.88536
• Sterimol/L: 16.2669

Surface and Volume Properties

• Accessible surface: 624.398
• Positive charged surface: 353.491
• Negative charged surface: 270.906
• Volume: 355.25
• Hydrophobic surface: 411.046
• Hydrophilic surface: 213.352

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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