NCID-ZINC04748477

MMsINC code: MMs02400392

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₁₂S
• SMILES: S(=O)(=O)(c1ccc(\N=C\C(O)C(O)C(O)C(O)CO)cc1)c1ccc(\N=C/C(O)C(O)C(O)C(O)CO)cc1
• InChI: InChI=1/C24H32N2O12S/c27-11-19(31)23(35)21(33)17(29)9-25-13-1-5-15(6-2-13)39(37,38)16-7-3-14(4-8-16)26-10-18(30)22(34)24(36)20(32)12-28/h1-10,17-24,27-36H,11-12H2/b25-9-,26-10+/t17-,18+,19+,20+,21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=201.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.588 g/mol
• logS: -1.63771
• SlogP: -3.2042
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249348
• Sterimol/B1: 3.39378
• Sterimol/B2: 4.47767
• Sterimol/B3: 5.18834
• Sterimol/B4: 6.02308
• Sterimol/L: 26.6603

Surface and Volume Properties

• Accessible surface: 866.071
• Positive charged surface: 538.173
• Negative charged surface: 327.898
• Volume: 492
• Hydrophobic surface: 408.001
• Hydrophilic surface: 458.07

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0