FDA-ZINC03830410

MMsINC code: MMs01726231

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=140.195 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: 0.059765
• Sterimol/B1: 3.50753
• Sterimol/B2: 5.45996
• Sterimol/B3: 5.71161
• Sterimol/B4: 7.39861
• Sterimol/L: 18.3697

Surface and Volume Properties

• Accessible surface: 691.333
• Positive charged surface: 371.575
• Negative charged surface: 294.516
• Volume: 360.375
• Hydrophobic surface: 249.379
• Hydrophilic surface: 441.954

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