ENAMINE-ZINC02659215

MMsINC code: MMs01281036

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃S
• SMILES: S(=O)(=O)(NCC(=O)NC1CCCc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1/C19H22N2O3S/c1-14-9-11-16(12-10-14)25(23,24)20-13-19(22)21-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18,20H,4,6,8,13H2,1H3,(H,21,22)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=50.8802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.462 g/mol
• logS: -4.53811
• SlogP: 2.56259
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506829
• Sterimol/B1: 3.12962
• Sterimol/B2: 3.27959
• Sterimol/B3: 3.92149
• Sterimol/B4: 6.88071
• Sterimol/L: 17.8181

Surface and Volume Properties

• Accessible surface: 620
• Positive charged surface: 361.136
• Negative charged surface: 258.864
• Volume: 335.75
• Hydrophobic surface: 500.979
• Hydrophilic surface: 119.021

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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