PUBCHEM-ZINC06242586

MMsINC code: MMs03633275

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NCC1OCCC1)\C#N
• InChI: InChI=1/C19H19N3O5S/c20-11-14(19(23)22-12-16-2-1-9-26-16)10-15-5-8-18(27-15)13-3-6-17(7-4-13)28(21,24)25/h3-8,10,16H,1-2,9,12H2,(H,22,23)(H2,21,24,25)/b14-10-/t16-/m0/s1

Potential Energy
Epot(MMFF94)=56.1268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.443 g/mol
• logS: -5.49217
• SlogP: 1.79618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0571435
• Sterimol/B1: 3.18593
• Sterimol/B2: 4.09246
• Sterimol/B3: 5.55752
• Sterimol/B4: 7.04522
• Sterimol/L: 16.021

Surface and Volume Properties

• Accessible surface: 663.655
• Positive charged surface: 391.696
• Negative charged surface: 271.959
• Volume: 355.5
• Hydrophobic surface: 425.067
• Hydrophilic surface: 238.588

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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