IFLAB-ZINC04519502

MMsINC code: MMs02058633

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₄S₂
• SMILES: s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NC1CCCC1
• InChI: InChI=1/C20H24N2O4S2/c1-14-8-10-16(11-9-14)28(25,26)18(17-7-4-12-27-17)13-21-19(23)20(24)22-15-5-2-3-6-15/h4,7-12,15,18H,2-3,5-6,13H2,1H3,(H,21,23)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=81.0941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.554 g/mol
• logS: -4.87512
• SlogP: 2.84202
• Reactive groups: 0

Topological Properties

• Globularity: 0.0415292
• Sterimol/B1: 2.33005
• Sterimol/B2: 3.38182
• Sterimol/B3: 4.06813
• Sterimol/B4: 8.2429
• Sterimol/L: 19.6432

Surface and Volume Properties

• Accessible surface: 681.77
• Positive charged surface: 404.421
• Negative charged surface: 277.349
• Volume: 382
• Hydrophobic surface: 553.444
• Hydrophilic surface: 128.326

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