FDA-ZINC03830478

MMsINC code: MMs01726353

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=84.5081 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: 0.0905111
• Sterimol/B1: 2.74812
• Sterimol/B2: 3.55542
• Sterimol/B3: 4.04552
• Sterimol/B4: 7.92963
• Sterimol/L: 15.2511

Surface and Volume Properties

• Accessible surface: 571.03
• Positive charged surface: 325.384
• Negative charged surface: 210.857
• Volume: 305.125
• Hydrophobic surface: 281.133
• Hydrophilic surface: 289.897

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