PUBCHEM-ZINC03871967

MMsINC code: MMs03080864

• Type: Neutral
• Formula: C₁₅H₁₄N₄O₆S₂
• SMILES: s1cc(nc1N)/C(=C\CC(O)=O)/C(=O)NC1C2SCC=C(N2C1=O)C(O)=O
• InChI: InChI=1/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=72.1788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.431 g/mol
• logS: -3.07343
• SlogP: -0.0482
• Reactive groups: 0

Topological Properties

• Globularity: 0.113794
• Sterimol/B1: 2.77572
• Sterimol/B2: 5.18655
• Sterimol/B3: 5.37105
• Sterimol/B4: 7.77871
• Sterimol/L: 14.6314

Surface and Volume Properties

• Accessible surface: 615.845
• Positive charged surface: 312.049
• Negative charged surface: 269.078
• Volume: 327.625
• Hydrophobic surface: 214.319
• Hydrophilic surface: 401.526

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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