ENAMINE-ZINC03418277

MMsINC code: MMs01430304

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃S
• SMILES: S(=O)(=O)(NCCC)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C20H24N2O3S/c1-2-13-21-26(24,25)17-10-5-9-16(14-17)20(23)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,14,19,21H,2,6,8,12-13H2,1H3,(H,22,23)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=41.6634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.489 g/mol
• logS: -4.56673
• SlogP: 3.27777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578398
• Sterimol/B1: 2.48978
• Sterimol/B2: 3.96426
• Sterimol/B3: 3.97815
• Sterimol/B4: 8.52997
• Sterimol/L: 15.8439

Surface and Volume Properties

• Accessible surface: 639.953
• Positive charged surface: 383.78
• Negative charged surface: 256.173
• Volume: 354.75
• Hydrophobic surface: 504.742
• Hydrophilic surface: 135.211

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