ANALYTICONDISCOVERY-ZINC05433929

MMsINC code: MMs00037816

• Type: Neutral
• Formula: C₂₃H₂₁N₅O₅S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3occc3)C2OC1)c1c2ncccc2ccc1
• InChI: InChI=1/C23H21N5O5S/c29-34(30,19-7-1-4-14-5-2-9-24-20(14)19)28-17-13-33-21-16(12-32-22(17)21)27-23-25-10-8-15(26-23)18-6-3-11-31-18/h1-11,16-17,21-22,28H,12-13H2,(H,25,26,27)/t16-,17-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=73.3326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.517 g/mol
• logS: -5.45239
• SlogP: 2.21
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863094
• Sterimol/B1: 3.11957
• Sterimol/B2: 4.53009
• Sterimol/B3: 6.49344
• Sterimol/B4: 6.76458
• Sterimol/L: 20.2746

Surface and Volume Properties

• Accessible surface: 733.109
• Positive charged surface: 464.816
• Negative charged surface: 264.578
• Volume: 416.5
• Hydrophobic surface: 582.107
• Hydrophilic surface: 151.002

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0