PUBCHEM-ZINC05387073

MMsINC code: MMs03255193

• Type: Neutral
• Formula: C₂₃H₂₉N₉O₇S
• SMILES: S(=O)(=O)(NCC(OCC)=O)CC(NC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1)C(OCC)=O
• InChI: InChI=1/C23H29N9O7S/c1-3-38-17(33)11-28-40(36,37)12-16(22(35)39-4-2)30-21(34)13-5-7-14(8-6-13)26-9-15-10-27-20-18(29-15)19(24)31-23(25)32-20/h5-8,10,16,26,28H,3-4,9,11-12H2,1-2H3,(H,30,34)(H4,24,25,27,31,32)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=79.5339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.607 g/mol
• logS: -4.32139
• SlogP: -0.3933
• Reactive groups: 1

Topological Properties

• Globularity: 0.0256447
• Sterimol/B1: 2.44337
• Sterimol/B2: 3.5254
• Sterimol/B3: 4.35772
• Sterimol/B4: 12.2829
• Sterimol/L: 26.4869

Surface and Volume Properties

• Accessible surface: 932.892
• Positive charged surface: 630.91
• Negative charged surface: 301.982
• Volume: 498.875
• Hydrophobic surface: 462.725
• Hydrophilic surface: 470.167

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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