NCID-ZINC06040655

MMsINC code: MMs02518992

• Type: Neutral
• Formula: C₃₃H₃₄N₃O₅S₂+
• SMILES: S(=O)(=O)(c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1)c1ccc(NC(=O)CCC)cc1
• InChI: InChI=1/C33H33N3O5S2/c1-2-10-31(37)34-25-14-18-27(19-15-25)43(40,41)28-20-16-26(17-21-28)35-33(39)29-11-4-5-12-30(29)42-32(38)13-6-9-24-36-22-7-3-8-23-36/h3-5,7-8,11-12,14-23H,2,6,9-10,13,24H2,1H3,(H-,34,35,37,39)/p+1

Potential Energy
Epot(MMFF94)=158.816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.783 g/mol
• logS: -8.34585
• SlogP: 6.5534
• Reactive groups: 0

Topological Properties

• Globularity: 0.109312
• Sterimol/B1: 2.74648
• Sterimol/B2: 6.14344
• Sterimol/B3: 8.71683
• Sterimol/B4: 12.3022
• Sterimol/L: 21.563

Surface and Volume Properties

• Accessible surface: 995.861
• Positive charged surface: 599.907
• Negative charged surface: 395.954
• Volume: 576
• Hydrophobic surface: 768.542
• Hydrophilic surface: 227.319

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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