CHEMBRIDGE-ZINC04956546

MMsINC code: MMs00815354

• 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)=64.8517 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: 0.0451358
• Sterimol/B1: 2.25699
• Sterimol/B2: 3.22373
• Sterimol/B3: 4.34637
• Sterimol/B4: 8.14535
• Sterimol/L: 21.797

Surface and Volume Properties

• Accessible surface: 681.484
• Positive charged surface: 438.592
• Negative charged surface: 242.892
• Volume: 361.375
• Hydrophobic surface: 524.784
• Hydrophilic surface: 156.7

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