ASINEX-ZINC05008285

MMsINC code: MMs00435373

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N1CC(NC(=O)NCc2occc2)CCC1)c1ccc(cc1)C
• InChI: InChI=1/C18H23N3O4S/c1-14-6-8-17(9-7-14)26(23,24)21-10-2-4-15(13-21)20-18(22)19-12-16-5-3-11-25-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H2,19,20,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=15.6239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.465 g/mol
• logS: -3.858
• SlogP: 2.50692
• Reactive groups: 1

Topological Properties

• Globularity: 0.0425358
• Sterimol/B1: 2.4242
• Sterimol/B2: 2.44811
• Sterimol/B3: 5.1982
• Sterimol/B4: 8.07887
• Sterimol/L: 19.5346

Surface and Volume Properties

• Accessible surface: 656.217
• Positive charged surface: 388.279
• Negative charged surface: 267.938
• Volume: 347.25
• Hydrophobic surface: 518.523
• Hydrophilic surface: 137.694

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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