NCID-ZINC01698410

MMsINC code: MMs02328718

• Type: Ionized
• Formula: C₂₈H₁₇N₄O₃S₄-
• SMILES: s1c2c(nc1-c1cc3sc(nc3cc1)-c1cc3sc(nc3cc1)-c1ccc(N)cc1)ccc(C)c2S(=O)(=O)[O-]
• InChI: InChI=1/C28H18N4O3S4/c1-14-2-9-21-24(25(14)39(33,34)35)38-28(32-21)17-6-11-20-23(13-17)37-27(31-20)16-5-10-19-22(12-16)36-26(30-19)15-3-7-18(29)8-4-15/h2-13H,29H2,1H3,(H,33,34,35)/p-1

Potential Energy
Epot(MMFF94)=105.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.733 g/mol
• logS: -11.5001
• SlogP: 7.31142
• Reactive groups: 0

Topological Properties

• Globularity: 0.00135927
• Sterimol/B1: 2.9815
• Sterimol/B2: 3.11602
• Sterimol/B3: 4.33476
• Sterimol/B4: 5.13045
• Sterimol/L: 28.1473

Surface and Volume Properties

• Accessible surface: 839.823
• Positive charged surface: 396.722
• Negative charged surface: 443.101
• Volume: 490.875
• Hydrophobic surface: 603.596
• Hydrophilic surface: 236.227

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 3
• Basic groups: 0
• 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