IFLAB-ZINC04569456

MMsINC code: MMs02059798

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCc1ccccc1
• InChI: InChI=1/C18H21N3O4S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-8-4-10-21(15)27(24,25)16-9-5-11-26-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,19,22)(H,20,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=67.1288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.515 g/mol
• logS: -3.92887
• SlogP: 1.6002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445876
• Sterimol/B1: 3.56954
• Sterimol/B2: 4.23045
• Sterimol/B3: 4.57696
• Sterimol/B4: 6.05221
• Sterimol/L: 20.6261

Surface and Volume Properties

• Accessible surface: 673.289
• Positive charged surface: 372.952
• Negative charged surface: 300.337
• Volume: 359
• Hydrophobic surface: 519.126
• Hydrophilic surface: 154.163

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