BACHEM-ZINC04899826

MMsINC code: MMs00485385

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₅S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(O)=O)C
• InChI: InChI=1/C19H24N4O5S/c1-29-8-7-15(18(25)26)22-17(24)16(9-14-10-20-12-21-14)23-19(27)28-11-13-5-3-2-4-6-13/h2-6,10,12,15-16H,7-9,11H2,1H3,(H,20,21)(H,22,24)(H,23,27)(H,25,26)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=61.7648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.49 g/mol
• logS: -3.5564
• SlogP: 1.83607
• Reactive groups: 0

Topological Properties

• Globularity: 0.13774
• Sterimol/B1: 2.23688
• Sterimol/B2: 3.15151
• Sterimol/B3: 8.1405
• Sterimol/B4: 8.58182
• Sterimol/L: 18.8875

Surface and Volume Properties

• Accessible surface: 724.404
• Positive charged surface: 458.246
• Negative charged surface: 266.158
• Volume: 385.625
• Hydrophobic surface: 470.94
• Hydrophilic surface: 253.464

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0