NCID-ZINC04962351

MMsINC code: MMs02419039

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₈S
• SMILES: S(Cc1ccccc1[N+](=O)[O-])CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22N4O8S/c18-11(17(26)27)5-6-14(22)20-12(16(25)19-7-15(23)24)9-30-8-10-3-1-2-4-13(10)21(28)29/h1-4,11-12H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=100.776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.449 g/mol
• logS: -3.25242
• SlogP: -0.0279
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764665
• Sterimol/B1: 2.44582
• Sterimol/B2: 2.67992
• Sterimol/B3: 4.7675
• Sterimol/B4: 13.4298
• Sterimol/L: 17.2388

Surface and Volume Properties

• Accessible surface: 732.294
• Positive charged surface: 430.001
• Negative charged surface: 302.293
• Volume: 374.875
• Hydrophobic surface: 318.851
• Hydrophilic surface: 413.443

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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