PUBCHEM-ZINC06190737

MMsINC code: MMs03590973

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₉S₂
• SMILES: S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc2c(-c3c(cc(S(=O)(=O)NC(C(C)C)C(O)=O)cc3)C2=O)cc1
• InChI: InChI=1/C23H26N2O9S2/c1-11(2)19(22(27)28)24-35(31,32)13-5-7-15-16-8-6-14(10-18(16)21(26)17(15)9-13)36(33,34)25-20(12(3)4)23(29)30/h5-12,19-20,24-25H,1-4H3,(H,27,28)(H,29,30)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=77.5472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.598 g/mol
• logS: -5.36771
• SlogP: 1.673
• Reactive groups: 0

Topological Properties

• Globularity: 0.105208
• Sterimol/B1: 3.39956
• Sterimol/B2: 4.13863
• Sterimol/B3: 6.05892
• Sterimol/B4: 6.44667
• Sterimol/L: 17.605

Surface and Volume Properties

• Accessible surface: 741.94
• Positive charged surface: 388.839
• Negative charged surface: 344.97
• Volume: 452.25
• Hydrophobic surface: 330.109
• Hydrophilic surface: 411.831

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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