NCID-ZINC05616110

MMsINC code: MMs02480760

• Type: Neutral
• Formula: C₂₈H₃₀N₆O₆S
• SMILES: S(O)(=O)(=O)c1cc2c(cc(N)cc2)c(O)c1N=Nc1ccc(N=Nc2ccc(N(CC)CC)cc2)cc1OCCO
• InChI: InChI=1/C28H30N6O6S/c1-3-34(4-2)22-10-7-20(8-11-22)30-31-21-9-12-24(25(17-21)40-14-13-35)32-33-27-26(41(37,38)39)15-18-5-6-19(29)16-23(18)28(27)36/h5-12,15-17,35-36H,3-4,13-14,29H2,1-2H3,(H,37,38,39)/b31-30+,33-32+

Potential Energy
Epot(MMFF94)=161.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.65 g/mol
• logS: -6.88703
• SlogP: 5.8567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0104951
• Sterimol/B1: 2.02841
• Sterimol/B2: 4.76879
• Sterimol/B3: 5.7406
• Sterimol/B4: 8.84535
• Sterimol/L: 24.3999

Surface and Volume Properties

• Accessible surface: 908.577
• Positive charged surface: 565.942
• Negative charged surface: 332.277
• Volume: 518.625
• Hydrophobic surface: 609.249
• Hydrophilic surface: 299.328

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0