ENAMINE-ZINC03284178

MMsINC code: MMs01349654

• Type: Neutral
• Formula: C₂₃H₂₁N₅O₅S₂
• SMILES: s1cc(c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)-c1ccccc1
• InChI: InChI=1/C23H21N5O5S2/c29-22-21-17(16-6-2-1-3-7-16)15-34-23(21)25-20(24-22)14-26-10-12-27(13-11-26)35(32,33)19-9-5-4-8-18(19)28(30)31/h1-9,15H,10-14H2,(H,24,25,29)

Potential Energy
Epot(MMFF94)=136.513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.583 g/mol
• logS: -7.1277
• SlogP: 3.1032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0523697
• Sterimol/B1: 2.90124
• Sterimol/B2: 4.0939
• Sterimol/B3: 5.1236
• Sterimol/B4: 5.74778
• Sterimol/L: 21.8626

Surface and Volume Properties

• Accessible surface: 721.638
• Positive charged surface: 381.066
• Negative charged surface: 340.572
• Volume: 431.25
• Hydrophobic surface: 543.304
• Hydrophilic surface: 178.334

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0