IBS-ZINC02314774

MMsINC code: MMs01830316

• Type: Neutral
• Formula: C₁₆H₁₄N₄O₆S₂
• SMILES: S(O)(=O)(=O)c1ccccc1Nc1nc(ncc1)Nc1ccccc1S(O)(=O)=O
• InChI: InChI=1/C16H14N4O6S2/c21-27(22,23)13-7-3-1-5-11(13)18-15-9-10-17-16(20-15)19-12-6-2-4-8-14(12)28(24,25)26/h1-10H,(H,21,22,23)(H,24,25,26)(H2,17,18,19,20)

Potential Energy
Epot(MMFF94)=61.5316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.442 g/mol
• logS: -4.54152
• SlogP: 1.3258
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594211
• Sterimol/B1: 2.097
• Sterimol/B2: 3.00586
• Sterimol/B3: 5.08094
• Sterimol/B4: 7.72984
• Sterimol/L: 16.6532

Surface and Volume Properties

• Accessible surface: 608.168
• Positive charged surface: 299.107
• Negative charged surface: 309.061
• Volume: 329.125
• Hydrophobic surface: 354.089
• Hydrophilic surface: 254.079

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1