ASINEX-ZINC01787069

MMsINC code: MMs00257487

• Type: Neutral
• Formula: C₁₄H₂₀Cl₃N₃O₃S
• SMILES: ClC(Cl)(Cl)C(Nc1ccc(S(=O)(=O)N)cc1)NC(=O)CCCCC
• InChI: InChI=1/C14H20Cl3N3O3S/c1-2-3-4-5-12(21)20-13(14(15,16)17)19-10-6-8-11(9-7-10)24(18,22)23/h6-9,13,19H,2-5H2,1H3,(H,20,21)(H2,18,22,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=35.2733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.757 g/mol
• logS: -5.6238
• SlogP: 3.5586
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631294
• Sterimol/B1: 3.38209
• Sterimol/B2: 3.70729
• Sterimol/B3: 4.36687
• Sterimol/B4: 8.99482
• Sterimol/L: 16.8586

Surface and Volume Properties

• Accessible surface: 649.944
• Positive charged surface: 318.241
• Negative charged surface: 331.703
• Volume: 342.5
• Hydrophobic surface: 305.071
• Hydrophilic surface: 344.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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