ANALYTICONDISCOVERY-ZINC05413751

MMsINC code: MMs00036793

• Type: Neutral
• Formula: C₂₅H₂₅N₅O₇S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3cc4OCOc4cc3)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C25H25N5O7S/c1-14(31)27-16-3-5-17(6-4-16)38(32,33)30-20-12-35-23-19(11-34-24(20)23)29-25-26-9-8-18(28-25)15-2-7-21-22(10-15)37-13-36-21/h2-10,19-20,23-24,30H,11-13H2,1H3,(H,27,31)(H,26,28,29)/t19-,20-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=107.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.569 g/mol
• logS: -5.46095
• SlogP: 1.7559
• Reactive groups: 0

Topological Properties

• Globularity: 0.067962
• Sterimol/B1: 2.33866
• Sterimol/B2: 4.52379
• Sterimol/B3: 6.12206
• Sterimol/B4: 9.25132
• Sterimol/L: 23.5154

Surface and Volume Properties

• Accessible surface: 824.111
• Positive charged surface: 540.373
• Negative charged surface: 277.593
• Volume: 464.125
• Hydrophobic surface: 571.446
• Hydrophilic surface: 252.665

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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