NCID-ZINC04792022

MMsINC code: MMs02406378

• Type: Ionized
• Formula: C₁₄H₄N₂O₁₄S₂-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=71.5153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.318 g/mol
• logS: -4.98474
• SlogP: -0.5022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247021
• Sterimol/B1: 3.04197
• Sterimol/B2: 3.06517
• Sterimol/B3: 4.31559
• Sterimol/B4: 6.70183
• Sterimol/L: 15.8741

Surface and Volume Properties

• Accessible surface: 567.906
• Positive charged surface: 129.766
• Negative charged surface: 438.141
• Volume: 306.875
• Hydrophobic surface: 103.102
• Hydrophilic surface: 464.804

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 6
• 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