ENAMINE-ZINC03211004

MMsINC code: MMs01307569

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₆S₂
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
• InChI: InChI=1/C23H25N5O6S2/c29-22(11-4-18-2-7-21(8-3-18)36(32,33)28-14-16-34-17-15-28)26-19-5-9-20(10-6-19)35(30,31)27-23-24-12-1-13-25-23/h1-3,5-10,12-13H,4,11,14-17H2,(H,26,29)(H,24,25,27)

Potential Energy
Epot(MMFF94)=49.3607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.614 g/mol
• logS: -4.66974
• SlogP: 1.86957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328057
• Sterimol/B1: 2.52145
• Sterimol/B2: 3.7266
• Sterimol/B3: 4.02036
• Sterimol/B4: 7.88447
• Sterimol/L: 24.2941

Surface and Volume Properties

• Accessible surface: 796.736
• Positive charged surface: 507.888
• Negative charged surface: 288.848
• Volume: 454.375
• Hydrophobic surface: 574.429
• Hydrophilic surface: 222.307

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0