IFLAB-ZINC04519507

MMsINC code: MMs02058635

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₄S₂
• SMILES: s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCC=C
• InChI: InChI=1/C18H20N2O4S2/c1-3-10-19-17(21)18(22)20-12-16(15-5-4-11-25-15)26(23,24)14-8-6-13(2)7-9-14/h3-9,11,16H,1,10,12H2,2H3,(H,19,21)(H,20,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=70.5982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.5 g/mol
• logS: -4.41543
• SlogP: 2.08542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385996
• Sterimol/B1: 2.50689
• Sterimol/B2: 3.5207
• Sterimol/B3: 4.22499
• Sterimol/B4: 8.23015
• Sterimol/L: 19.9957

Surface and Volume Properties

• Accessible surface: 647.855
• Positive charged surface: 353.545
• Negative charged surface: 294.311
• Volume: 353.625
• Hydrophobic surface: 450.643
• Hydrophilic surface: 197.212

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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