NCID-ZINC04517175

MMsINC code: MMs02388859

• Type: Neutral
• Formula: C₈H₉N₃O₇S
• SMILES: S(O)(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C8H9N3O7S/c12-10(13)6-1-2-7(8(5-6)11(14)15)9-3-4-19(16,17)18/h1-2,5,9H,3-4H2,(H,16,17,18)

Potential Energy
Epot(MMFF94)=61.7478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.24 g/mol
• logS: -2.78235
• SlogP: 0.237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0228504
• Sterimol/B1: 2.57866
• Sterimol/B2: 2.91552
• Sterimol/B3: 3.17172
• Sterimol/B4: 6.75043
• Sterimol/L: 15.2552

Surface and Volume Properties

• Accessible surface: 456.256
• Positive charged surface: 165.883
• Negative charged surface: 290.373
• Volume: 210.375
• Hydrophobic surface: 166.177
• Hydrophilic surface: 290.079

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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