IFLAB-ZINC04519568

MMsINC code: MMs02058688

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₄S₂
• SMILES: s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NC1CC1
• InChI: InChI=1/C18H20N2O4S2/c1-12-4-8-14(9-5-12)26(23,24)16(15-3-2-10-25-15)11-19-17(21)18(22)20-13-6-7-13/h2-5,8-10,13,16H,6-7,11H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=81.0924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.5 g/mol
• logS: -4.47158
• SlogP: 2.06182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419295
• Sterimol/B1: 2.43793
• Sterimol/B2: 3.48824
• Sterimol/B3: 4.14946
• Sterimol/B4: 8.22765
• Sterimol/L: 18.7014

Surface and Volume Properties

• Accessible surface: 642.778
• Positive charged surface: 357.685
• Negative charged surface: 285.094
• Volume: 351.625
• Hydrophobic surface: 461.313
• Hydrophilic surface: 181.465

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