PHARMEK-ZINC01875566

MMsINC code: MMs02623705

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₅S
• SMILES: S(=O)(=O)(NC(C(=O)NC(CCCNC(N)=N)C(O)=O)C)c1ccc(cc1)C
• InChI: InChI=1/C16H25N5O5S/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=-2.06086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.472 g/mol
• logS: -2.91648
• SlogP: -0.50551
• Reactive groups: 0

Topological Properties

• Globularity: 0.121918
• Sterimol/B1: 2.12895
• Sterimol/B2: 3.08619
• Sterimol/B3: 4.73053
• Sterimol/B4: 10.9708
• Sterimol/L: 14.9999

Surface and Volume Properties

• Accessible surface: 682.919
• Positive charged surface: 417.028
• Negative charged surface: 265.891
• Volume: 356.5
• Hydrophobic surface: 329.636
• Hydrophilic surface: 353.283

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0