ENAMINE-ZINC00629825

MMsINC code: MMs01234341

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=53.6115 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: 0.250056
• Sterimol/B1: 3.57477
• Sterimol/B2: 4.27675
• Sterimol/B3: 5.22211
• Sterimol/B4: 5.83326
• Sterimol/L: 14.5836

Surface and Volume Properties

• Accessible surface: 569.807
• Positive charged surface: 331.609
• Negative charged surface: 235.534
• Volume: 352.375
• Hydrophobic surface: 337.608
• Hydrophilic surface: 232.199

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