FDA-ZINC02555404

MMsINC code: MMs01725821

• Type: Neutral
• Formula: C₂₂H₂₁N₄O₈S₂+
• SMILES: S1C2N(C(=O)C2NC(=O)C(S(O)(=O)=O)c2ccccc2)C(C(O)=O)=C(C1)C[n+]1ccc(cc1)C(=O)N
• InChI: InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17+,21+/m0/s1

Potential Energy
Epot(MMFF94)=135.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.562 g/mol
• logS: -4.02317
• SlogP: -0.7631
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736062
• Sterimol/B1: 3.82066
• Sterimol/B2: 4.39335
• Sterimol/B3: 5.10949
• Sterimol/B4: 6.31574
• Sterimol/L: 21.0451

Surface and Volume Properties

• Accessible surface: 759.014
• Positive charged surface: 398.488
• Negative charged surface: 335.21
• Volume: 430.875
• Hydrophobic surface: 330.598
• Hydrophilic surface: 428.416

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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