FDA-ZINC03830411

MMsINC code: MMs01726233

• Type: Neutral
• Formula: C₁₆H₁₅N₅O₇S₂
• SMILES: s1cc(nc1N)/C(=N/OCC(O)=O)/C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9+/t10-,14+/m0/s1

Potential Energy
Epot(MMFF94)=138.441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.456 g/mol
• logS: -4.05427
• SlogP: -0.5448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584476
• Sterimol/B1: 3.71563
• Sterimol/B2: 5.28683
• Sterimol/B3: 5.554
• Sterimol/B4: 7.5448
• Sterimol/L: 18.3223

Surface and Volume Properties

• Accessible surface: 691.613
• Positive charged surface: 375.135
• Negative charged surface: 291.152
• Volume: 359.625
• Hydrophobic surface: 249.594
• Hydrophilic surface: 442.019

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 0