FDA-ZINC03830477

MMsINC code: MMs01726351

• Type: Neutral
• Formula: C₁₃H₁₃N₅O₅S₂
• SMILES: s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC=C(N2C1=O)C(O)=O
• InChI: InChI=1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=84.1981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.409 g/mol
• logS: -3.23916
• SlogP: -0.5558
• Reactive groups: 0

Topological Properties

• Globularity: 0.097178
• Sterimol/B1: 2.82117
• Sterimol/B2: 3.7567
• Sterimol/B3: 3.98693
• Sterimol/B4: 7.8593
• Sterimol/L: 15.1895

Surface and Volume Properties

• Accessible surface: 567.499
• Positive charged surface: 322.84
• Negative charged surface: 208.984
• Volume: 307.75
• Hydrophobic surface: 282.149
• Hydrophilic surface: 285.35

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1