FDA-ZINC04676359

MMsINC code: MMs01727521

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₈S₂
• SMILES: s1cc(nc1N)/C(=N\OC(C(O)=O)(C)C)/C(=O)NC1C(N(S(O)(=O)=O)C1=O)C
• InChI: InChI=1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7+/m1/s1

Potential Energy
Epot(MMFF94)=34.6102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.438 g/mol
• logS: -2.76044
• SlogP: -1.7382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681189
• Sterimol/B1: 2.27816
• Sterimol/B2: 4.93816
• Sterimol/B3: 5.03791
• Sterimol/B4: 6.51359
• Sterimol/L: 16.1076

Surface and Volume Properties

• Accessible surface: 626.971
• Positive charged surface: 298.94
• Negative charged surface: 293.917
• Volume: 338.25
• Hydrophobic surface: 236.001
• Hydrophilic surface: 390.97

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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