PUBCHEM-ZINC04565622

MMsINC code: MMs03134877

• Type: Neutral
• Formula: C₁₅H₁₉N₇O₆S
• SMILES: S(OC1C(N=[N+]=[N-])C(NC(=O)c2ccccc2)C(OC1CN=[N+]=[N-])OC)(=O)(=O)C
• InChI: InChI=1/C15H19N7O6S/c1-26-15-12(19-14(23)9-6-4-3-5-7-9)11(20-22-17)13(28-29(2,24)25)10(27-15)8-18-21-16/h3-7,10-13,15H,8H2,1-2H3,(H,19,23)/t10-,11-,12-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=112.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.426 g/mol
• logS: -2.54383
• SlogP: 1.4903
• Reactive groups: 1

Topological Properties

• Globularity: 0.0953102
• Sterimol/B1: 1.98496
• Sterimol/B2: 2.6318
• Sterimol/B3: 5.02975
• Sterimol/B4: 8.49488
• Sterimol/L: 16.2327

Surface and Volume Properties

• Accessible surface: 625.498
• Positive charged surface: 311.415
• Negative charged surface: 314.082
• Volume: 348.125
• Hydrophobic surface: 379.488
• Hydrophilic surface: 246.01

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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