ASINEX-ZINC06680928

MMsINC code: MMs00444626

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₅S₂
• SMILES: s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1cc(ccc1)C(O)=O
• InChI: InChI=1/C18H20N2O5S2/c1-12-4-3-7-20(10-12)27(24,25)15-9-16(26-11-15)17(21)19-14-6-2-5-13(8-14)18(22)23/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,19,21)(H,22,23)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=53.2493 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: 0.0322674
• Sterimol/B1: 2.54858
• Sterimol/B2: 3.5812
• Sterimol/B3: 4.01289
• Sterimol/B4: 8.25714
• Sterimol/L: 17.6622

Surface and Volume Properties

• Accessible surface: 642.738
• Positive charged surface: 352.756
• Negative charged surface: 289.982
• Volume: 352.75
• Hydrophobic surface: 431.75
• Hydrophilic surface: 210.988

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