PUBCHEM-ZINC05118768

MMsINC code: MMs03205327

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: s1cccc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C20H21N3O5S/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,16-17H,5,9-10H2,1-2H3/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=77.1358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.4575
• SlogP: 2.655
• Reactive groups: 0

Topological Properties

• Globularity: 0.178746
• Sterimol/B1: 3.82365
• Sterimol/B2: 4.83793
• Sterimol/B3: 5.24035
• Sterimol/B4: 8.44275
• Sterimol/L: 17.1212

Surface and Volume Properties

• Accessible surface: 670.207
• Positive charged surface: 359.824
• Negative charged surface: 310.383
• Volume: 372.75
• Hydrophobic surface: 487.413
• Hydrophilic surface: 182.794

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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