ENAMINE-ZINC03359633

MMsINC code: MMs01395072

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₂S
• SMILES: S1c2c(NC(=O)C1C)cc(cc2)C(=O)NCCCc1ccccc1
• InChI: InChI=1/C19H20N2O2S/c1-13-18(22)21-16-12-15(9-10-17(16)24-13)19(23)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,23)(H,21,22)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=68.5296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.447 g/mol
• logS: -5.26169
• SlogP: 3.48187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0268948
• Sterimol/B1: 2.93703
• Sterimol/B2: 3.56446
• Sterimol/B3: 3.75114
• Sterimol/B4: 5.41703
• Sterimol/L: 20.4284

Surface and Volume Properties

• Accessible surface: 618.385
• Positive charged surface: 363.232
• Negative charged surface: 255.154
• Volume: 326.625
• Hydrophobic surface: 458.303
• Hydrophilic surface: 160.082

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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