IFLAB-ZINC04519508

MMsINC code: MMs02058636

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=70.6125 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: 0.0388463
• Sterimol/B1: 2.37948
• Sterimol/B2: 3.38079
• Sterimol/B3: 4.22079
• Sterimol/B4: 8.54947
• Sterimol/L: 19.7531

Surface and Volume Properties

• Accessible surface: 647.718
• Positive charged surface: 355.646
• Negative charged surface: 292.072
• Volume: 350.5
• Hydrophobic surface: 453.031
• Hydrophilic surface: 194.687

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