PUBCHEM-ZINC03432672

MMsINC code: MMs03013953

• Type: Neutral
• Formula: C₂₂H₂₆N₈O₂S₂
• SMILES: S(Cc1nc(nc(n1)N)Nc1ccccc1C)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C22H26N8O2S2/c1-3-4-11-30-18-10-9-15(34(24,31)32)12-17(18)26-22(30)33-13-19-27-20(23)29-21(28-19)25-16-8-6-5-7-14(16)2/h5-10,12H,3-4,11,13H2,1-2H3,(H2,24,31,32)(H3,23,25,27,28,29)

Potential Energy
Epot(MMFF94)=-14.1154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.636 g/mol
• logS: -7.96273
• SlogP: 4.12812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644369
• Sterimol/B1: 2.42161
• Sterimol/B2: 4.09345
• Sterimol/B3: 5.53723
• Sterimol/B4: 12.3394
• Sterimol/L: 21.6632

Surface and Volume Properties

• Accessible surface: 818.431
• Positive charged surface: 512.858
• Negative charged surface: 305.574
• Volume: 447
• Hydrophobic surface: 476.646
• Hydrophilic surface: 341.785

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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