CHEMBRIDGE-ZINC04956545

MMsINC code: MMs00815353

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₄S
• SMILES: S\1CC(NC(=O)c2ccccc2)C(NC(=O)C)/C/1=C/CCCC(OC)=O
• InChI: InChI=1/C19H24N2O4S/c1-13(22)20-18-15(21-19(24)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(23)25-2/h3-5,8-10,15,18H,6-7,11-12H2,1-2H3,(H,20,22)(H,21,24)/b16-10-/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=69.2696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.477 g/mol
• logS: -3.79681
• SlogP: 2.2637
• Reactive groups: 1

Topological Properties

• Globularity: 0.02971
• Sterimol/B1: 2.31561
• Sterimol/B2: 3.23673
• Sterimol/B3: 3.55279
• Sterimol/B4: 8.06129
• Sterimol/L: 21.8367

Surface and Volume Properties

• Accessible surface: 671.469
• Positive charged surface: 428.302
• Negative charged surface: 243.167
• Volume: 360.5
• Hydrophobic surface: 521.919
• Hydrophilic surface: 149.55

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1