PUBCHEM-ZINC05929607

MMsINC code: MMs03448544

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₅S
• SMILES: S(=O)(=O)(NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C19H19N3O5S/c1-12-6-8-14(9-7-12)28(26,27)22-19(25)21-17(18(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=6.92324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.443 g/mol
• logS: -4.24031
• SlogP: 2.16009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835563
• Sterimol/B1: 3.45755
• Sterimol/B2: 4.0417
• Sterimol/B3: 5.4735
• Sterimol/B4: 5.8701
• Sterimol/L: 16.7809

Surface and Volume Properties

• Accessible surface: 636.397
• Positive charged surface: 344.406
• Negative charged surface: 288.827
• Volume: 351.125
• Hydrophobic surface: 411.394
• Hydrophilic surface: 225.003

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