PUBCHEM-ZINC05378510

MMsINC code: MMs03251372

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₅S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C19H19N3O5S/c1-12(23)21-14-6-8-15(9-7-14)28(26,27)22-18(19(24)25)10-13-11-20-17-5-3-2-4-16(13)17/h2-9,11,18,20,22H,10H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=59.5331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.443 g/mol
• logS: -3.54742
• SlogP: 2.10047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655684
• Sterimol/B1: 3.46
• Sterimol/B2: 3.86723
• Sterimol/B3: 4.1419
• Sterimol/B4: 5.33234
• Sterimol/L: 18.1386

Surface and Volume Properties

• Accessible surface: 619.672
• Positive charged surface: 352.664
• Negative charged surface: 263.859
• Volume: 350.5
• Hydrophobic surface: 397.417
• Hydrophilic surface: 222.255

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