PUBCHEM-ZINC02170583

MMsINC code: MMs02879895

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCC=C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C18H20N2O3S/c1-2-11-19-18(21)17-8-5-12-20(17)24(22,23)16-10-9-14-6-3-4-7-15(14)13-16/h2-4,6-7,9-10,13,17H,1,5,8,11-12H2,(H,19,21)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=58.9135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.435 g/mol
• logS: -4.3975
• SlogP: 2.2951
• Reactive groups: 0

Topological Properties

• Globularity: 0.091649
• Sterimol/B1: 2.38962
• Sterimol/B2: 3.99087
• Sterimol/B3: 4.32732
• Sterimol/B4: 8.39686
• Sterimol/L: 16.1444

Surface and Volume Properties

• Accessible surface: 596.665
• Positive charged surface: 343.965
• Negative charged surface: 242.311
• Volume: 321.125
• Hydrophobic surface: 459.222
• Hydrophilic surface: 137.443

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