NCID-ZINC05579384

MMsINC code: MMs02477585

• Type: Neutral
• Formula: C₂₉H₃₀N₅O₆S₂+
• SMILES: S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
• InChI: InChI=1/C29H29N5O6S2/c1-39-26-20-25(31-29(32-26)40-2)33-42(37,38)22-15-13-21(14-16-22)30-28(36)23-10-4-5-11-24(23)41-27(35)12-6-9-19-34-17-7-3-8-18-34/h3-5,7-8,10-11,13-18,20H,6,9,12,19H2,1-2H3,(H-,30,31,32,33,36)/p+1

Potential Energy
Epot(MMFF94)=83.6504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.72 g/mol
• logS: -7.34458
• SlogP: 4.59
• Reactive groups: 0

Topological Properties

• Globularity: 0.197988
• Sterimol/B1: 2.20188
• Sterimol/B2: 2.30557
• Sterimol/B3: 8.96806
• Sterimol/B4: 14.4254
• Sterimol/L: 17.3891

Surface and Volume Properties

• Accessible surface: 881.292
• Positive charged surface: 550.607
• Negative charged surface: 330.685
• Volume: 543.125
• Hydrophobic surface: 648.229
• Hydrophilic surface: 233.063

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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