SIAL-ZINC04513794

MMsINC code: MMs03916216

• Type: Neutral
• Formula: C₁₈H₁₈N₄O₆S₄
• SMILES: S\1c2cc(S(O)(=O)=O)ccc2N(CC)/C/1=N/N=C/1\Sc2cc(S(O)(=O)=O)ccc2N\1CC
• InChI: InChI=1/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18-

Potential Energy
Epot(MMFF94)=65.0962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.628 g/mol
• logS: -5.68842
• SlogP: 2.2398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0186908
• Sterimol/B1: 2.10968
• Sterimol/B2: 2.53538
• Sterimol/B3: 4.10828
• Sterimol/B4: 9.23648
• Sterimol/L: 21.7408

Surface and Volume Properties

• Accessible surface: 722.351
• Positive charged surface: 344.974
• Negative charged surface: 377.377
• Volume: 402.875
• Hydrophobic surface: 328.712
• Hydrophilic surface: 393.639

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0