PUBCHEM-ZINC06821254

MMsINC code: MMs03867621

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=53.4358 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: 0.0906863
• Sterimol/B1: 2.61084
• Sterimol/B2: 4.21385
• Sterimol/B3: 5.83602
• Sterimol/B4: 6.56937
• Sterimol/L: 18.0019

Surface and Volume Properties

• Accessible surface: 711.297
• Positive charged surface: 361.999
• Negative charged surface: 340.759
• Volume: 417.75
• Hydrophobic surface: 311.363
• Hydrophilic surface: 399.934

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