ENAMINE-ZINC03334572

MMsINC code: MMs01378931

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃S
• SMILES: S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C19H22N2O3S/c1-21(2)25(23,24)16-10-5-9-15(13-16)19(22)20-18-12-6-8-14-7-3-4-11-17(14)18/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3,(H,20,22)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=59.7122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.462 g/mol
• logS: -4.11333
• SlogP: 2.83977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658299
• Sterimol/B1: 3.36199
• Sterimol/B2: 3.47412
• Sterimol/B3: 4.58774
• Sterimol/B4: 6.64164
• Sterimol/L: 16.5188

Surface and Volume Properties

• Accessible surface: 603.842
• Positive charged surface: 387.078
• Negative charged surface: 216.763
• Volume: 334.5
• Hydrophobic surface: 519.144
• Hydrophilic surface: 84.698

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