CHEMSTAR-ZINC04014680

MMsINC code: MMs01086576

• Type: Neutral
• Formula: C₂₃H₁₆N₄O₁₂S₂
• SMILES: S(O)(=O)(=O)c1ccc(N2N=C(C(O)=O)\C(=C\C=C\c3c(nn(c3O)-c3ccc(S(O)(=O)=O)cc3)C(O)=O)\C2=O)cc1
• InChI: InChI=1/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3-

Potential Energy
Epot(MMFF94)=168.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.529 g/mol
• logS: -5.59196
• SlogP: 0.0651
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542576
• Sterimol/B1: 4.37992
• Sterimol/B2: 5.26971
• Sterimol/B3: 6.02807
• Sterimol/B4: 8.03206
• Sterimol/L: 23.0534

Surface and Volume Properties

• Accessible surface: 824.491
• Positive charged surface: 362.175
• Negative charged surface: 462.316
• Volume: 455.5
• Hydrophobic surface: 314.254
• Hydrophilic surface: 510.237

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• 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: 2
• Oprea's lead like rule: 0