PUBCHEM-ZINC04828650

MMsINC code: MMs03176429

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCC=C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C19H22N2O3S/c1-2-11-20-19(22)17-8-5-12-21(14-17)25(23,24)18-10-9-15-6-3-4-7-16(15)13-18/h2-4,6-7,9-10,13,17H,1,5,8,11-12,14H2,(H,20,22)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=34.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.462 g/mol
• logS: -4.15398
• SlogP: 2.5427
• Reactive groups: 0

Topological Properties

• Globularity: 0.13487
• Sterimol/B1: 2.9493
• Sterimol/B2: 3.51241
• Sterimol/B3: 5.30476
• Sterimol/B4: 7.50498
• Sterimol/L: 16.466

Surface and Volume Properties

• Accessible surface: 616.52
• Positive charged surface: 353.171
• Negative charged surface: 251.998
• Volume: 340
• Hydrophobic surface: 458.701
• Hydrophilic surface: 157.819

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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