ENAMINE-ZINC03251703

MMsINC code: MMs01331034

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₇S₂
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O
• InChI: InChI=1/C19H21N3O7S2/c20-30(25,26)16-8-6-15(7-9-16)21-18(23)13-29-19(24)14-4-3-5-17(12-14)31(27,28)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13H2,(H,21,23)(H2,20,25,26)

Potential Energy
Epot(MMFF94)=54.4495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.523 g/mol
• logS: -4.45559
• SlogP: 0.914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440114
• Sterimol/B1: 2.54501
• Sterimol/B2: 2.9799
• Sterimol/B3: 5.32928
• Sterimol/B4: 6.31167
• Sterimol/L: 22.4699

Surface and Volume Properties

• Accessible surface: 724.988
• Positive charged surface: 414.997
• Negative charged surface: 309.991
• Volume: 387.875
• Hydrophobic surface: 451.796
• Hydrophilic surface: 273.192

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0