ASINEX-ZINC06680929

MMsINC code: MMs00444628

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₅S₂
• SMILES: s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccc(cc1)C(O)=O
• InChI: InChI=1/C18H20N2O5S2/c1-12-3-2-8-20(10-12)27(24,25)15-9-16(26-11-15)17(21)19-14-6-4-13(5-7-14)18(22)23/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,19,21)(H,22,23)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=54.2107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.499 g/mol
• logS: -4.00042
• SlogP: 3.1192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515807
• Sterimol/B1: 2.06429
• Sterimol/B2: 4.14646
• Sterimol/B3: 4.41717
• Sterimol/B4: 8.09219
• Sterimol/L: 18.578

Surface and Volume Properties

• Accessible surface: 639.353
• Positive charged surface: 353.659
• Negative charged surface: 285.695
• Volume: 349.5
• Hydrophobic surface: 420.382
• Hydrophilic surface: 218.971

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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