ASINEX-ZINC06680890

MMsINC code: MMs00444592

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₅S₂
• SMILES: s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccccc1C(O)=O
• InChI: InChI=1/C18H20N2O5S2/c1-12-5-4-8-20(10-12)27(24,25)13-9-16(26-11-13)17(21)19-15-7-3-2-6-14(15)18(22)23/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,21)(H,22,23)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=60.7134 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: 0.0753447
• Sterimol/B1: 2.23685
• Sterimol/B2: 3.10747
• Sterimol/B3: 5.42542
• Sterimol/B4: 7.41993
• Sterimol/L: 17.5431

Surface and Volume Properties

• Accessible surface: 630.075
• Positive charged surface: 357.955
• Negative charged surface: 272.119
• Volume: 352
• Hydrophobic surface: 437.614
• Hydrophilic surface: 192.461

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