NCID-ZINC05341287

MMsINC code: MMs02453612

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₈S
• SMILES: S(N1CCCC1C(=O)NCC(=O)NCC(OCc1ccccc1)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C22H23N5O8S/c28-20(23-13-21(29)35-14-15-5-2-1-3-6-15)12-24-22(30)17-7-4-10-25(17)36-19-9-8-16(26(31)32)11-18(19)27(33)34/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,23,28)(H,24,30)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=171.519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.519 g/mol
• logS: -6.8332
• SlogP: 2.2167
• Reactive groups: 1

Topological Properties

• Globularity: 0.0266129
• Sterimol/B1: 3.30164
• Sterimol/B2: 4.38685
• Sterimol/B3: 5.15484
• Sterimol/B4: 6.64373
• Sterimol/L: 25.2504

Surface and Volume Properties

• Accessible surface: 813.748
• Positive charged surface: 442.442
• Negative charged surface: 371.306
• Volume: 439.875
• Hydrophobic surface: 529.306
• Hydrophilic surface: 284.442

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0