PUBCHEM-ZINC06293773

MMsINC code: MMs03661346

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄S
• SMILES: S(C(NC(=O)C(NC(=O)C)Cc1ccccc1)C(O)=O)c1ccccc1
• InChI: InChI=1/C19H20N2O4S/c1-13(22)20-16(12-14-8-4-2-5-9-14)17(23)21-18(19(24)25)26-15-10-6-3-7-11-15/h2-11,16,18H,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=101.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.445 g/mol
• logS: -4.46472
• SlogP: 2.05297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0571615
• Sterimol/B1: 2.126
• Sterimol/B2: 3.97893
• Sterimol/B3: 4.15135
• Sterimol/B4: 8.92302
• Sterimol/L: 18.4826

Surface and Volume Properties

• Accessible surface: 635.022
• Positive charged surface: 342.301
• Negative charged surface: 292.721
• Volume: 344.625
• Hydrophobic surface: 458.048
• Hydrophilic surface: 176.974

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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