NCID-ZINC04705990

MMsINC code: MMs02394646

• Type: Neutral
• Formula: C₁₉H₁₇N₃O₉S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1OC)c(NC(=O)C)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)/b22-21+

Potential Energy
Epot(MMFF94)=108.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.489 g/mol
• logS: -5.15358
• SlogP: 2.2898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164169
• Sterimol/B1: 2.2675
• Sterimol/B2: 2.70981
• Sterimol/B3: 3.24011
• Sterimol/B4: 12.0919
• Sterimol/L: 18.103

Surface and Volume Properties

• Accessible surface: 687.026
• Positive charged surface: 353.341
• Negative charged surface: 323.381
• Volume: 382
• Hydrophobic surface: 406.301
• Hydrophilic surface: 280.725

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0