PUBCHEM-ZINC05539965

MMsINC code: MMs03301947

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₅S
• SMILES: S(=O)(=O)(NC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)c1ccccc1
• InChI: InChI=1/C16H18N6O5S/c17-14-12-15(19-7-18-14)22(8-20-12)16-11(13(24)10(6-23)27-16)21-28(25,26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,16,21,23-24H,6H2,(H2,17,18,19)/t10-,11-,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=76.0331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.423 g/mol
• logS: -2.79754
• SlogP: -0.8983
• Reactive groups: 0

Topological Properties

• Globularity: 0.18004
• Sterimol/B1: 3.25069
• Sterimol/B2: 3.90752
• Sterimol/B3: 5.82022
• Sterimol/B4: 6.69376
• Sterimol/L: 13.8525

Surface and Volume Properties

• Accessible surface: 561.375
• Positive charged surface: 376.301
• Negative charged surface: 185.075
• Volume: 337.5
• Hydrophobic surface: 272.778
• Hydrophilic surface: 288.597

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: 1