PUBCHEM-ZINC03995672

MMsINC code: MMs03086449

• Type: Neutral
• Formula: C₁₄H₁₄N₃O₁₂PS₂
• SMILES: S(O)(=O)(=O)c1ccc(S(O)(=O)=O)cc1N=Nc1nc(C)c(O)c(C=O)c1COP(O)(O)=O
• InChI: InChI=1/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+

Potential Energy
Epot(MMFF94)=-11.9353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.381 g/mol
• logS: -1.94709
• SlogP: -0.50898
• Reactive groups: 1

Topological Properties

• Globularity: 0.049567
• Sterimol/B1: 2.68525
• Sterimol/B2: 3.43591
• Sterimol/B3: 3.68187
• Sterimol/B4: 10.4789
• Sterimol/L: 15.1093

Surface and Volume Properties

• Accessible surface: 667.436
• Positive charged surface: 325.344
• Negative charged surface: 342.092
• Volume: 361
• Hydrophobic surface: 212.637
• Hydrophilic surface: 454.799

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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