AURORAFEINCHEMIE-ZINC02424783

MMsINC code: MMs00453375

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C17H19N3O5S/c18-26(24,25)14-8-6-13(7-9-14)11-19-17(23)20-15(16(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,21,22)(H2,18,24,25)(H2,19,20,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=7.50834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.421 g/mol
• logS: -3.42405
• SlogP: 1.09547
• Reactive groups: 1

Topological Properties

• Globularity: 0.0544171
• Sterimol/B1: 2.52979
• Sterimol/B2: 3.53327
• Sterimol/B3: 3.99567
• Sterimol/B4: 9.24504
• Sterimol/L: 17.1824

Surface and Volume Properties

• Accessible surface: 639.171
• Positive charged surface: 348.86
• Negative charged surface: 290.311
• Volume: 332.25
• Hydrophobic surface: 368.99
• Hydrophilic surface: 270.181

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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