NCID-ZINC04962354

MMsINC code: MMs02419044

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₈S
• SMILES: S(Cc1cc([N+](=O)[O-])ccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22N4O8S/c18-12(17(26)27)4-5-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-2-1-3-11(6-10)21(28)29/h1-3,6,12-13H,4-5,7-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=93.7701 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: 0.063281
• Sterimol/B1: 2.41259
• Sterimol/B2: 5.50742
• Sterimol/B3: 5.62864
• Sterimol/B4: 10.719
• Sterimol/L: 17.3567

Surface and Volume Properties

• Accessible surface: 743.378
• Positive charged surface: 426.123
• Negative charged surface: 317.255
• Volume: 374.875
• Hydrophobic surface: 310.054
• Hydrophilic surface: 433.324

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