PUBCHEM-ZINC04774525

MMsINC code: MMs03169313

• Type: Neutral
• Formula: C₂₀H₁₉N₇O₆S
• SMILES: S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C20H19N7O6S/c21-16-12-13-18(24-8-25-19(13)34-6-9-1-3-10(4-2-9)27(31)32)26(17(12)23-7-22-16)20-15(30)14(29)11(5-28)33-20/h1-4,7-8,11,14-15,20,28-30H,5-6H2,(H2,21,22,23)/t11-,14+,15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=127.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.481 g/mol
• logS: -6.71027
• SlogP: 1.1306
• Reactive groups: 0

Topological Properties

• Globularity: 0.054718
• Sterimol/B1: 2.72081
• Sterimol/B2: 3.90385
• Sterimol/B3: 5.33774
• Sterimol/B4: 7.69768
• Sterimol/L: 19.8292

Surface and Volume Properties

• Accessible surface: 715.846
• Positive charged surface: 463.865
• Negative charged surface: 240.942
• Volume: 399.375
• Hydrophobic surface: 319.478
• Hydrophilic surface: 396.368

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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