CHEMDIV-ZINC04919651

MMsINC code: MMs00967246

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)C(=O)C)c1cccnc1
• InChI: InChI=1/C19H21N3O4S/c1-14(23)15-5-2-7-17(11-15)21-19(24)16-6-4-10-22(13-16)27(25,26)18-8-3-9-20-12-18/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3,(H,21,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=62.067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.46 g/mol
• logS: -2.65786
• SlogP: 2.3236
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593611
• Sterimol/B1: 2.73243
• Sterimol/B2: 2.8909
• Sterimol/B3: 5.01721
• Sterimol/B4: 7.69114
• Sterimol/L: 16.9449

Surface and Volume Properties

• Accessible surface: 633.412
• Positive charged surface: 389.181
• Negative charged surface: 244.231
• Volume: 351.25
• Hydrophobic surface: 492.385
• Hydrophilic surface: 141.027

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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