BACHEM-ZINC04899702

MMsINC code: MMs00485221

• Type: Neutral
• Formula: C₁₆H₂₆N₄O₅S
• SMILES: S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1nc[nH]c1)C(O)=O)C
• InChI: InChI=1/C16H26N4O5S/c1-16(2,3)25-15(24)20-12(7-10-8-17-9-18-10)13(21)19-11(14(22)23)5-6-26-4/h8-9,11-12H,5-7H2,1-4H3,(H,17,18)(H,19,21)(H,20,24)(H,22,23)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=64.0629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.473 g/mol
• logS: -2.77013
• SlogP: 1.16797
• Reactive groups: 0

Topological Properties

• Globularity: 0.148881
• Sterimol/B1: 3.00578
• Sterimol/B2: 3.83471
• Sterimol/B3: 5.91428
• Sterimol/B4: 7.40128
• Sterimol/L: 16.2329

Surface and Volume Properties

• Accessible surface: 655.047
• Positive charged surface: 442.837
• Negative charged surface: 212.209
• Volume: 356.5
• Hydrophobic surface: 371.153
• Hydrophilic surface: 283.894

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: 1