NCID-ZINC04792022

MMsINC code: MMs02406377

• Type: Neutral
• Formula: C₁₄H₆N₂O₁₄S₂
• SMILES: S(O)(=O)(=O)c1cc([N+](=O)[O-])c2c(c1O)C(=O)c1c(c(O)c(S(O)(=O)=O)cc1[N+](=O)[O-])C2=O
• InChI: InChI=1/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)8-4(16(23)24)2-6(32(28,29)30)12(18)10(8)13(7)19/h1-2,17-18H,(H,25,26,27)(H,28,29,30)

Potential Energy
Epot(MMFF94)=89.9265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.334 g/mol
• logS: -4.8417
• SlogP: -0.9484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0237638
• Sterimol/B1: 2.55699
• Sterimol/B2: 3.68567
• Sterimol/B3: 4.51207
• Sterimol/B4: 7.06132
• Sterimol/L: 16.6079

Surface and Volume Properties

• Accessible surface: 570.86
• Positive charged surface: 184.03
• Negative charged surface: 386.83
• Volume: 311.75
• Hydrophobic surface: 110.846
• Hydrophilic surface: 460.014

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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