CHEMDIV-ZINC03626078

MMsINC code: MMs00911934

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₃S
• SMILES: s1cccc1CC(=O)NC(C(=O)NCCCOCC)c1ccccc1
• InChI: InChI=1/C19H24N2O3S/c1-2-24-12-7-11-20-19(23)18(15-8-4-3-5-9-15)21-17(22)14-16-10-6-13-25-16/h3-6,8-10,13,18H,2,7,11-12,14H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=67.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.478 g/mol
• logS: -4.01124
• SlogP: 2.78637
• Reactive groups: 0

Topological Properties

• Globularity: 0.051106
• Sterimol/B1: 2.65804
• Sterimol/B2: 4.14406
• Sterimol/B3: 4.44557
• Sterimol/B4: 7.17792
• Sterimol/L: 21.4163

Surface and Volume Properties

• Accessible surface: 691.22
• Positive charged surface: 438.734
• Negative charged surface: 252.486
• Volume: 352.25
• Hydrophobic surface: 596.108
• Hydrophilic surface: 95.112

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