ASINEX-ZINC01818953

MMsINC code: MMs00258583

• Type: Ionized
• Formula: C₁₆H₁₀N₂O₆S₂-2
• SMILES: S1\C(=C\2/c3c(N(C)C/2=O)cccc3)\C(=O)N(C(CC(=O)[O-])C(=O)[O-])C1=S
• InChI: InChI=1/C16H12N2O6S2/c1-17-8-5-3-2-4-7(8)11(13(17)21)12-14(22)18(16(25)26-12)9(15(23)24)6-10(19)20/h2-5,9H,6H2,1H3,(H,19,20)(H,23,24)/p-2/b12-11-/t9-/m0/s1

Potential Energy
Epot(MMFF94)=67.6937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.396 g/mol
• logS: -4.88698
• SlogP: -1.5071
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744163
• Sterimol/B1: 3.48732
• Sterimol/B2: 4.22549
• Sterimol/B3: 4.67684
• Sterimol/B4: 7.19397
• Sterimol/L: 14.2129

Surface and Volume Properties

• Accessible surface: 552.701
• Positive charged surface: 239.971
• Negative charged surface: 312.731
• Volume: 312.25
• Hydrophobic surface: 255.018
• Hydrophilic surface: 297.683

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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