CHEMDIV-ZINC03626116

MMsINC code: MMs00911953

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₃S
• SMILES: s1cccc1CC(=O)NC(C(=O)NCCCOCC)c1ccc(cc1)C
• InChI: InChI=1/C20H26N2O3S/c1-3-25-12-5-11-21-20(24)19(16-9-7-15(2)8-10-16)22-18(23)14-17-6-4-13-26-17/h4,6-10,13,19H,3,5,11-12,14H2,1-2H3,(H,21,24)(H,22,23)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=69.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.505 g/mol
• logS: -4.48516
• SlogP: 3.09479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506269
• Sterimol/B1: 2.72766
• Sterimol/B2: 4.44532
• Sterimol/B3: 5.07143
• Sterimol/B4: 7.52979
• Sterimol/L: 21.0957

Surface and Volume Properties

• Accessible surface: 715.48
• Positive charged surface: 464.106
• Negative charged surface: 251.374
• Volume: 374.375
• Hydrophobic surface: 621.839
• Hydrophilic surface: 93.641

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