ENAMINE-ZINC02659690

MMsINC code: MMs01281350

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₉S₂
• SMILES: S(=O)(=O)(N1CC(O)CC1C(=O)Nc1ccc(S(=O)(=O)NC(=O)C)cc1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C19H20N4O9S2/c1-12(24)21-33(29,30)15-8-6-13(7-9-15)20-19(26)17-10-14(25)11-22(17)34(31,32)18-5-3-2-4-16(18)23(27)28/h2-9,14,17,25H,10-11H2,1H3,(H,20,26)(H,21,24)/t14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=81.5186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.52 g/mol
• logS: -4.66571
• SlogP: 0.1822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0557557
• Sterimol/B1: 3.34683
• Sterimol/B2: 4.52391
• Sterimol/B3: 4.81407
• Sterimol/B4: 7.2934
• Sterimol/L: 20.4608

Surface and Volume Properties

• Accessible surface: 707.579
• Positive charged surface: 358.597
• Negative charged surface: 348.981
• Volume: 401.875
• Hydrophobic surface: 429.765
• Hydrophilic surface: 277.814

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0