FDA-ZINC03830427

MMsINC code: MMs01726263

• Type: Neutral
• Formula: C₁₈H₁₈N₆O₈S₃
• SMILES: S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)CSc1nnnn1CS(O)(=O)=O
• InChI: InChI=1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=118.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.574 g/mol
• logS: -4.13026
• SlogP: -1.1211
• Reactive groups: 0

Topological Properties

• Globularity: 0.0671872
• Sterimol/B1: 2.5524
• Sterimol/B2: 3.92897
• Sterimol/B3: 4.80509
• Sterimol/B4: 7.71238
• Sterimol/L: 19.2699

Surface and Volume Properties

• Accessible surface: 741.391
• Positive charged surface: 331.723
• Negative charged surface: 341.724
• Volume: 417.875
• Hydrophobic surface: 336.729
• Hydrophilic surface: 404.662

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• 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