PUBCHEM-ZINC06631903

MMsINC code: MMs03830333

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₉S₂
• SMILES: S(=O)(=O)(NC(CC)C(O)=O)c1cc2c(-c3c(cc(S(=O)(=O)NC(CC)C(O)=O)cc3)C2=O)cc1
• InChI: InChI=1/C21H22N2O9S2/c1-3-17(20(25)26)22-33(29,30)11-5-7-13-14-8-6-12(10-16(14)19(24)15(13)9-11)34(31,32)23-18(4-2)21(27)28/h5-10,17-18,22-23H,3-4H2,1-2H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=50.1939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.544 g/mol
• logS: -4.96417
• SlogP: 1.181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795169
• Sterimol/B1: 2.23604
• Sterimol/B2: 4.47175
• Sterimol/B3: 5.61005
• Sterimol/B4: 7.10481
• Sterimol/L: 19.4946

Surface and Volume Properties

• Accessible surface: 724.574
• Positive charged surface: 377.31
• Negative charged surface: 337.365
• Volume: 419.5
• Hydrophobic surface: 340.772
• Hydrophilic surface: 383.802

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